ChemSpider 2D Image | (2R)-3-(4-Methoxyphenyl)-2-phenylpropanoate | C16H15O3

(2R)-3-(4-Methoxyphenyl)-2-phenylpropanoate

  • Molecular FormulaC16H15O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5318006

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-(4-Methoxyphenyl)-2-phenylpropanoate [ACD/IUPAC Name]
(2R)-3-(4-Méthoxyphényl)-2-phénylpropanoate [French] [ACD/IUPAC Name]
(2R)-3-(4-Methoxyphenyl)hydratropaat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-methoxy-α-phenyl-, ion(1-), (αR)- [ACD/Index Name]
4314-68-5 [RN]

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

ZINC00299126 [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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-007  (Modified Grain method)
    Subcooled liquid VP: 1.23E-005 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):  42.64
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.019E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -7.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0676
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8085  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3350
   Biowin6 (MITI Non-Linear Model):   0.2355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2775
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.0914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1127 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1326
      Log Koc:  3.122 

 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: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.348E+006  hours   (1.395E+005 days)
    Half-Life from Model Lake : 3.652E+007  hours   (1.522E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00519         7.31         1000       
   Water     16.1            360          1000       
   Soil      83              720          1000       
   Sediment  0.932           3.24e+003    0          
     Persistence Time: 783 hr

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