ChemSpider 2D Image | MFCD00157136 | C12H16O2

MFCD00157136

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID4228824

More details:

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

3-Méthyl-2-phénylbutanoate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(1-methylethyl)-, methyl ester [ACD/Index Name]
Methyl 3-methyl-2-phenylbutanoate [ACD/IUPAC Name]
methyl 3-methyl-2-phenylbutanoate|DL-METHYL 3-METHYL-2-PHENYLBUTYRATE
Methyl-3-methyl-2-phenylbutanoat [German] [ACD/IUPAC Name]
MFCD00157136
2-PHENYL-3-METHYLBUTANOICACID,METHYLESTER
72615-27-1 [RN]
DL-METHYL 3-METHYL-2-PHENYLBUTYRATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 245.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 93.1±17.1 °C
Index of Refraction: 1.493
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: 3.19
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.96
ACD/KOC (pH 5.5): 1102.75
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.96
ACD/KOC (pH 7.4): 1102.75
Polar Surface Area: 26 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 192.9±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) =  3.41
    Log Kow (Exper. database match) =  3.33
       Exper. Ref:  Yang,HZ et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0294  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  68.61
       log Kow used: 3.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.914 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]:  1.084E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (exp database)
  Log Kaw used:  -2.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4658
   Biowin6 (MITI Non-Linear Model):   0.5605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2630
 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):  3.83 Pa (0.0287 mm Hg)
  Log Koa (Koawin est  ): 6.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-007 
       Octanol/air (Koa) model:  3.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-005 
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  3.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3040 E-12 cm3/molecule-sec
      Half-Life =     1.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  720.9
      Log Koc:  2.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.864 (BCF = 73.13)
       log Kow used: 3.33 (expkow database)

 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:              11.24  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.46  percent
    Total to Air:                1.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            30.9         1000       
   Water     23              360          1000       
   Soil      73.8            720          1000       
   Sediment  0.726           3.24e+003    0          
     Persistence Time: 461 hr

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