ChemSpider 2D Image | (2S)-2-Phenylpropyl 2-methylpropanoate | C13H18O2

(2S)-2-Phenylpropyl 2-methylpropanoate

  • Molecular FormulaC13H18O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5324412

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Phenylpropyl 2-methylpropanoate [ACD/IUPAC Name]
(2S)-2-Phenylpropyl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (2S)-2-phénylpropyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (2S)-2-phenylpropyl ester [ACD/Index Name]
265-931-9 [EINECS]
2-phenyl propyl isobutyrate
2-PHENYLPROPYL ISOBUTYRATE
UNII-3H4JM1983E

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

ZINC00406939 [DBID]
ZINC00406940 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0117  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.04
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4735
   Biowin6 (MITI Non-Linear Model):   0.5665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2890
 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):  1.57 Pa (0.0118 mm Hg)
  Log Koa (Koawin est  ): 6.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-005 
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  8.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9535 E-12 cm3/molecule-sec
      Half-Life =     1.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1243
      Log Koc:  3.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.383E-002  L/mol-sec
  Kb Half-Life at pH 8:     336.653  days   
  Kb Half-Life at pH 7:       9.217  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.302 (BCF = 200.3)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      61.11  hours   (2.546 days)
    Half-Life from Model Lake :        787  hours   (32.79 days)

 Removal In Wastewater Treatment:
    Total removal:              26.21  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.35  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.95            25.8         1000       
   Water     23              360          1000       
   Soil      72.6            720          1000       
   Sediment  2.36            3.24e+003    0          
     Persistence Time: 477 hr

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