ChemSpider 2D Image | Benzyl pivalate | C12H16O2

Benzyl pivalate

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID67532

More details:

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

2094-69-1 [RN]
218-251-1 [EINECS]
Benzyl 2,2-dimethylpropionate
Benzyl pivalate [ACD/IUPAC Name]
Benzylpivalat [German] [ACD/IUPAC Name]
Phenylmethyl 2,2-dimethylpropanoate
Pivalate de benzyle [French] [ACD/IUPAC Name]
Pivalic acid, benzyl ester
Propanoic acid, 2,2-dimethyl-, phenylmethyl ester [ACD/Index Name]
benzyl 2,2-dimethylpropanoate
More...

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

AI3-20487 [DBID]
NSC409387 [DBID]
UPCMLD00WJLM9 [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: 248.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 94.9±17.1 °C
Index of Refraction: 1.496
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.58
ACD/KOC (pH 5.5): 1656.26
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.58
ACD/KOC (pH 7.4): 1656.26
Polar Surface Area: 26 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 191.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0223  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  54.93
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -2.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7744
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5381
   Biowin6 (MITI Non-Linear Model):   0.5878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1687
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 6.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8413 E-12 cm3/molecule-sec
      Half-Life =     1.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  589.2
      Log Koc:  2.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.957E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.123  years  
  Kb Half-Life at pH 7:      11.225  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.951 (BCF = 89.37)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.94  hours   (1.081 days)
    Half-Life from Model Lake :      399.3  hours   (16.64 days)

 Removal In Wastewater Treatment:
    Total removal:              13.22  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.46  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            37.5         1000       
   Water     16.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement