ChemSpider 2D Image | (2S)-2-(4-Isobutylphenyl)propanoate | C13H17O2

(2S)-2-(4-Isobutylphenyl)propanoate

  • Molecular FormulaC13H17O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5294198

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(4-Isobutylphenyl)propanoat [German] [ACD/IUPAC Name]
(2S)-2-(4-Isobutylphenyl)propanoate [ACD/IUPAC Name]
(2S)-2-(4-Isobutylphényl)propanoate [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, ion(1-), (αS)- [ACD/Index Name]
15687-27-1 [RN]

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

ZINC00002647 [DBID]

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

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) =  3.79
    Log Kow (Exper. database match) =  3.97
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)
    MP  (exp database):  76 deg C
    Subcooled liquid VP: 0.000567 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):  41.05
       log Kow used: 3.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  21 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.974 mg/L
    Wat Sol (Exper. database match) =  21.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (exp database)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8314
   Biowin2 (Non-Linear Model)     :   0.8672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1976
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0334
 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):  0.0756 Pa (0.000567 mm Hg)
  Log Koa (Koawin est  ): 9.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E-005 
       Octanol/air (Koa) model:  0.000369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.0287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8423 E-12 cm3/molecule-sec
      Half-Life =     0.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.3
      Log Koc:  2.596 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.97 (expkow database)

 Volatilization from Water:
    Henry LC:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5534  hours   (230.6 days)
    Half-Life from Model Lake : 6.049E+004  hours   (2520 days)

 Removal In Wastewater Treatment:
    Total removal:              28.72  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.977           21.7         1000       
   Water     20.5            360          1000       
   Soil      76.1            720          1000       
   Sediment  2.45            3.24e+003    0          
     Persistence Time: 572 hr

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