ChemSpider 2D Image | Benzoyl acetate | C9H8O3

Benzoyl acetate

  • Molecular FormulaC9H8O3
  • Average mass164.158 Da
  • Monoisotopic mass164.047348 Da
  • ChemSpider ID7827608

More details:

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

2819-08-1 [RN]
Acetic benzoic anhydride [ACD/IUPAC Name]
Anhydride acétique-benzoïque [French] [ACD/IUPAC Name]
Benzoesäureessigsäureanhydrid [German] [ACD/IUPAC Name]
Benzoic acid, anhydride with acetic acid
Benzoyl acetate
15206-55-0 [RN]
2357699 [Beilstein]
acetyl benzoate
MFCD22200767
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:36633 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 267.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 119.8±17.0 °C
Index of Refraction: 1.518
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.48
ACD/KOC (pH 5.5): 146.93
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.48
ACD/KOC (pH 7.4): 146.93
Polar Surface Area: 43 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 141.0±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.442  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.166e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.188E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -3.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.9225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.1689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  53.7 Pa (0.403 mm Hg)
  Log Koa (Koawin est  ): 4.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-008 
       Octanol/air (Koa) model:  6.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-006 
       Mackay model           :  4.47E-006 
       Octanol/air (Koa) model:  5.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8196 E-12 cm3/molecule-sec
      Half-Life =     5.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.92
      Log Koc:  1.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.054E+004  L/mol-sec
  Kb Half-Life at pH 8:       1.096  minutes
  Kb Half-Life at pH 7:      10.964  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.6  hours   (4.482 days)
    Half-Life from Model Lake :       1281  hours   (53.37 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.6             141          1000       
   Water     42.7            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 368 hr

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