ChemSpider 2D Image | (R)-Methyl 2-phenylpropanoate | C10H12O2

(R)-Methyl 2-phenylpropanoate

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID9041948

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Phénylpropanoate de méthyle [French] [ACD/IUPAC Name]
(R)-Methyl 2-phenylpropanoate
(R)-methyl 2-phenylpropionate
34083-55-1 [RN]
Benzeneacetic acid, α-methyl-, methyl ester, (αR)- [ACD/Index Name]
Methyl (2R)-2-phenylpropanoate [ACD/IUPAC Name]
Methyl-(2R)hydratropaat [German] [ACD/IUPAC Name]
(-)-(R)-2-phenyl-propionic acid methyl ester
(r)-methyl2-phenylpropanoate
2328-26-9 [RN]
More...

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

52BLN3X8LJ [DBID]
UNII:52BLN3X8LJ [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: 212.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 89.3±17.1 °C
    Index of Refraction: 1.499
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.50
    ACD/KOC (pH 5.5): 447.97
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.50
    ACD/KOC (pH 7.4): 447.97
    Polar Surface Area: 26 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 159.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  481.1
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9237  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5995
   Biowin6 (MITI Non-Linear Model):   0.7565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5085
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 5.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  1.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  8.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6122 E-12 cm3/molecule-sec
      Half-Life =     1.906 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.4
      Log Koc:  2.374 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.285E-002  L/mol-sec
  Kb Half-Life at pH 8:     244.164  days   
  Kb Half-Life at pH 7:       6.685  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.224 (BCF = 16.74)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.22  hours   (1.717 days)
    Half-Life from Model Lake :      557.1  hours   (23.21 days)

 Removal In Wastewater Treatment:
    Total removal:               4.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.19            45.7         1000       
   Water     26.3            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.183           3.24e+003    0          
     Persistence Time: 445 hr

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