ChemSpider 2D Image | Ethyl (S)-(+)-mandelate | C10H12O3

Ethyl (S)-(+)-mandelate

  • Molecular FormulaC10H12O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5324449
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-Hydroxy(phényl)acétate d'éthyle [French] [ACD/IUPAC Name]
13704-09-1 [RN]
Benzeneacetic acid, α-hydroxy-, ethyl ester, (αS)- [ACD/Index Name]
Ethyl (2S)-hydroxy(phenyl)acetate [ACD/IUPAC Name]
Ethyl (S)-(+)-mandelate
Ethyl-(2S)-hydroxy(phenyl)acetat [German] [ACD/IUPAC Name]
(S)-(+)-ETHYL MANDELATE
(S)-Ethyl 2-hydroxy-2-phenylacetate
(s)-ethyl mandelate
(S)-ethylmandelate
More...

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

MFCD00064249 [DBID]
309974_ALDRICH [DBID]
ZINC00407066 [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) =  1.03
    Log Kow (Exper. database match) =  1.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00034  (Modified Grain method)
    MP  (exp database):  35 deg C
    BP  (exp database):  150 @ 21 mm Hg deg C
    Subcooled liquid VP: 0.000418 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):  8775
       log Kow used: 1.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.187E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (exp database)
  Log Kaw used:  -3.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1228
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7621
   Biowin6 (MITI Non-Linear Model):   0.8895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8612
 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):  0.0557 Pa (0.000418 mm Hg)
  Log Koa (Koawin est  ): 5.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-005 
       Octanol/air (Koa) model:  6.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  5.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5325 E-12 cm3/molecule-sec
      Half-Life =     1.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.19
      Log Koc:  1.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.970  days   
  Kb Half-Life at pH 7:     169.700  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.172 (BCF = 0.6731)
       log Kow used: 1.53 (expkow database)

 Volatilization from Water:
    Henry LC:  2.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      269.6  hours   (11.23 days)
    Half-Life from Model Lake :       3054  hours   (127.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.66            30.1         1000       
   Water     37.2            360          1000       
   Soil      60              720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 393 hr




                    

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