ChemSpider 2D Image | benzylacetate | C9H9O2

benzylacetate

  • Molecular FormulaC9H9O2
  • Average mass149.167 Da
  • Monoisotopic mass149.060806 Da
  • ChemSpider ID3927902
  • Charge - Charge


More details:






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

3-Phenyl-n-propionate
3-Phenylpropanoat [German] [ACD/IUPAC Name]
3-Phenylpropanoate [ACD/IUPAC Name]
3-Phénylpropanoate [French] [ACD/IUPAC Name]
Benzenepropanoate
Benzenepropanoic acid, ion(1-) [ACD/Index Name]
Benzenepropionate
benzylacetate
b-Phenylpropionate
Hydrocinnamate
More...

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

c0422 [DBID]
ZINC00154564 [DBID]
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. ChEBI CHEBI:51057

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

Density:
Boiling Point: 280.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 170.0±13.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 35.85
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.29
    Log Kow (Exper. database match) =  1.84
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00089  (Modified Grain method)
    MP  (exp database):  107 deg C
    BP  (exp database):  279.8 deg C
    VP  (exp database):  2.67E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0173 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5046
       log Kow used: 1.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5900 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2057.3 mg/L
    Wat Sol (Exper. database match) =  5900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-008  atm-m3/mole
   Group Method:   8.68E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.485E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (exp database)
  Log Kaw used:  -5.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9315
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1791  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4813
   Biowin6 (MITI Non-Linear Model):   0.5573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 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):  2.31 Pa (0.0173 mm Hg)
  Log Koa (Koawin est  ): 7.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  7.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-005 
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.000566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3755 E-12 cm3/molecule-sec
      Half-Life =     1.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.29
      Log Koc:  1.684 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.84 (expkow database)

 Volatilization from Water:
    Henry LC:  8.68E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.266E+004  hours   (3444 days)
    Half-Life from Model Lake : 9.019E+005  hours   (3.758E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.161           34.8         1000       
   Water     25.2            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0759          3.24e+003    0          
     Persistence Time: 665 hr




                    

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