ChemSpider 2D Image | Benzyl 2-methylbut-2-enoate | C12H14O2

Benzyl 2-methylbut-2-enoate

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID55820

More details:






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

266-880-5 [EINECS]
2-Butenoic acid, 2-methyl-, phenylmethyl ester [ACD/Index Name]
2-Méthyl-2-buténoate de benzyle [French] [ACD/IUPAC Name]
67674-41-3 [RN]
Benzyl 2-methyl-2-butenoatato [ACD/IUPAC Name]
Benzyl 2-methylbut-2-enoate
Benzyl-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
Phenylmethyl 2-methyl-2-butenoate
(E)-PHENYLMETHYL 2-METHYL-2-BUTENOATE
37526-88-8 [RN]

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

NCIOpen2_000451 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.7±9.0 °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: 135.9±9.9 °C
Index of Refraction: 1.517
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.02
ACD/KOC (pH 5.5): 1214.60
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.02
ACD/KOC (pH 7.4): 1214.60
Polar Surface Area: 26 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 185.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00941  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.75
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9592
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4823
   Biowin6 (MITI Non-Linear Model):   0.5058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5090
 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):  1.28 Pa (0.00963 mm Hg)
  Log Koa (Koawin est  ): 6.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-006 
       Octanol/air (Koa) model:  8.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.44E-005 
       Mackay model           :  0.000187 
       Octanol/air (Koa) model:  6.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0265 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.466 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.914 (BCF = 82.12)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      219.7  hours   (9.153 days)
    Half-Life from Model Lake :       2512  hours   (104.7 days)

 Removal In Wastewater Treatment:
    Total removal:              11.13  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.77  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           2.42         1000       
   Water     24.6            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.893           3.24e+003    0          
     Persistence Time: 461 hr




                    

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