ChemSpider 2D Image | 2,3,4,5,6-PENTAMETHYLBENZOPHENONE | C18H20O

2,3,4,5,6-PENTAMETHYLBENZOPHENONE

  • Molecular FormulaC18H20O
  • Average mass252.351 Da
  • Monoisotopic mass252.151413 Da
  • ChemSpider ID453381

More details:

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

(Pentamethylphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(Pentamethylphenyl)(phenyl)methanone [ACD/IUPAC Name]
(Pentaméthylphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
2,3,4,5,6-PENTAMETHYLBENZOPHENONE
20386-33-8 [RN]
Methanone, (2,3,4,5,6-pentamethylphenyl)phenyl- [ACD/Index Name]
MFCD00051595 [MDL number]
(2,3,4,5,6-pentamethylphenyl)(phenyl)methanone
(2,3,4,5,6-pentamethylphenyl)-phenylmethanone
2,3,4,5,6-Pentamethyl benzopheneone
More...

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

CDS1_000302 [DBID]
DivK1c_001342 [DBID]
Maybridge1_002590 [DBID]
ZINC01045571 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 380.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 163.8±19.8 °C
Index of Refraction: 1.557
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5175.48
ACD/KOC (pH 5.5): 15850.33
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5175.48
ACD/KOC (pH 7.4): 15850.33
Polar Surface Area: 17 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 248.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-006  (Modified Grain method)
    Subcooled liquid VP: 6.5E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2169
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -3.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0357
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3275
   Biowin6 (MITI Non-Linear Model):   0.1431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6736
 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):  0.00867 Pa (6.5E-005 mm Hg)
  Log Koa (Koawin est  ): 9.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  0.00143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9800 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.359E+004
      Log Koc:  4.133 

 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 = 2.990 (BCF = 978.1)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      294.1  hours   (12.25 days)
    Half-Life from Model Lake :       3342  hours   (139.2 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0987          5.14         1000       
   Water     4.67            900          1000       
   Soil      37.6            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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