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ChemSpider 2D Image | 2-Phenylfuran | C10H8O

2-Phenylfuran

  • Molecular FormulaC10H8O
  • Average mass144.170 Da
  • Monoisotopic mass144.057510 Da
  • ChemSpider ID453020

More details:






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

17113-33-6 [RN]
2-Phenylfuran [ACD/IUPAC Name]
2-Phenylfuran [German] [ACD/IUPAC Name]
2-Phenyl-furan
2-Phénylfurane [French] [ACD/IUPAC Name]
Furan, 2-phenyl- [ACD/Index Name]
[17113-33-6] [RN]
2-PHENYLFURAN|2-PHENYLFURAN
Furan, phenyl-
Furan,2-phenyl-
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 222.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 86.4±5.6 °C
Index of Refraction: 1.540
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.77
ACD/KOC (pH 5.5): 911.53
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.77
ACD/KOC (pH 7.4): 911.53
Polar Surface Area: 13 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 137.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0398  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  171.8
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.395E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -1.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8070
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.3373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.11 Pa (0.0383 mm Hg)
  Log Koa (Koawin est  ): 4.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-007 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-005 
       Mackay model           :  4.7E-005 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7456 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 1.708 (BCF = 51)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000413 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.927  hours
    Half-Life from Model Lake :      132.6  hours   (5.526 days)

 Removal In Wastewater Treatment:
    Total removal:              21.18  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.26  percent
    Total to Air:               14.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.616           3.48         1000       
   Water     19.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.424           3.24e+003    0          
     Persistence Time: 380 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0398  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  171.8
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.395E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -1.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8070
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.3373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.11 Pa (0.0383 mm Hg)
  Log Koa (Koawin est  ): 4.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-007 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-005 
       Mackay model           :  4.7E-005 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7456 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 1.708 (BCF = 51)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000413 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.927  hours
    Half-Life from Model Lake :      132.6  hours   (5.526 days)

 Removal In Wastewater Treatment:
    Total removal:              21.18  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.26  percent
    Total to Air:               14.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.616           3.48         1000       
   Water     19.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.424           3.24e+003    0          
     Persistence Time: 380 hr




                    

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