ChemSpider 2D Image | (3S)-3-(Benzoyloxy)-4-cyanobutanoic acid | C12H11NO4

(3S)-3-(Benzoyloxy)-4-cyanobutanoic acid

  • Molecular FormulaC12H11NO4
  • Average mass233.220 Da
  • Monoisotopic mass233.068802 Da
  • ChemSpider ID166924

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-(Benzoyloxy)-4-cyanbutansäure [German] [ACD/IUPAC Name]
(3S)-3-(Benzoyloxy)-4-cyanobutanoic acid [ACD/IUPAC Name]
Acide (3S)-3-(benzoyloxy)-4-cyanobutanoïque [French] [ACD/IUPAC Name]
Benzoic acid, (1S)-2-carboxy-1-(cyanomethyl)ethyl ester [ACD/Index Name]
(3S)-3-Benzoyloxy-4-cyanobutanoic acid
(S)-3-(Benzoyloxy)-4-cyanobutanoic acid
138145-61-6 [RN]
3-benzoyloxy-4-cyanobutanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.3±27.3 °C
Index of Refraction: 1.551
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.73
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 181.7±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  5378
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30400 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-013  atm-m3/mole
   Group Method:   4.99E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.394E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -11.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3185
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1282  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7041
   Biowin6 (MITI Non-Linear Model):   0.7246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8219
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 12.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8355 E-12 cm3/molecule-sec
      Half-Life =     2.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.59
      Log Koc:  1.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.792E+011  hours   (7.466E+009 days)
    Half-Life from Model Lake : 1.955E+012  hours   (8.145E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.2e-007        66.9         1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 610 hr

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