ChemSpider 2D Image | 1-Phenyl(1-~11~C)ethanone | C711CH8O

1-Phenyl(1-11C)ethanone

  • Molecular FormulaC711CH8O
  • Average mass119.149 Da
  • Monoisotopic mass119.068947 Da
  • ChemSpider ID9280487
  • Non-standard isotope - Non-standard isotope


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Phenyl(1-11C)ethanon [German] [ACD/IUPAC Name]
1-Phenyl(1-11C)ethanone [ACD/IUPAC Name]
1-Phényl(1-11C)éthanone [French] [ACD/IUPAC Name]
Ethanone-1-11C, 1-phenyl- [ACD/Index Name]
162611-86-1 [RN]
1-phenyl(1-11C)ethan-1-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.512
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 121.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.67
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.326  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  20 deg C
    BP  (exp database):  202 deg C
    VP  (exp database):  3.97E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4484
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6130 mg/L (25 deg C)
        Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6148.7 mg/L
    Wat Sol (Exper. database match) =  6130.00
       Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-006  atm-m3/mole
   Group Method:   1.09E-005  atm-m3/mole
   Exper Database: 1.04E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -3.371  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8253
   Biowin2 (Non-Linear Model)     :   0.9339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9332  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5139
   Biowin6 (MITI Non-Linear Model):   0.6249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  52.9 Pa (0.397 mm Hg)
  Log Koa (Koawin est  ): 4.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-008 
       Octanol/air (Koa) model:  2.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-006 
       Mackay model           :  4.53E-006 
       Octanol/air (Koa) model:  1.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8795 E-12 cm3/molecule-sec
      Half-Life =     5.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.2
      Log Koc:  1.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.323 (BCF = 0.4749)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      62.83  hours   (2.618 days)
    Half-Life from Model Lake :      777.3  hours   (32.39 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.31            93.7         1000       
   Water     36              360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 393 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.67
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.326  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  20 deg C
    BP  (exp database):  202 deg C
    VP  (exp database):  3.97E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4484
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6130 mg/L (25 deg C)
        Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6148.7 mg/L
    Wat Sol (Exper. database match) =  6130.00
       Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-006  atm-m3/mole
   Group Method:   1.09E-005  atm-m3/mole
   Exper Database: 1.04E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -3.371  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8253
   Biowin2 (Non-Linear Model)     :   0.9339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9332  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5139
   Biowin6 (MITI Non-Linear Model):   0.6249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  52.9 Pa (0.397 mm Hg)
  Log Koa (Koawin est  ): 4.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-008 
       Octanol/air (Koa) model:  2.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-006 
       Mackay model           :  4.53E-006 
       Octanol/air (Koa) model:  1.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8795 E-12 cm3/molecule-sec
      Half-Life =     5.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.2
      Log Koc:  1.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.323 (BCF = 0.4749)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      62.83  hours   (2.618 days)
    Half-Life from Model Lake :      777.3  hours   (32.39 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.31            93.7         1000       
   Water     36              360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 393 hr




                    

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