ChemSpider 2D Image | Ethyl (S)-4-cyano-3-hydroxybutyrate | C7H11NO3

Ethyl (S)-4-cyano-3-hydroxybutyrate

  • Molecular FormulaC7H11NO3
  • Average mass157.167 Da
  • Monoisotopic mass157.073898 Da
  • ChemSpider ID5383810
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-4-Cyano-3-hydroxybutanoate d'éthyle [French] [ACD/IUPAC Name]
312745-91-8 [RN]
Butanoic acid, 4-cyano-3-hydroxy-, ethyl ester, (3S)- [ACD/Index Name]
Ethyl (3S)-4-cyano-3-hydroxybutanoate [ACD/IUPAC Name]
Ethyl (S)-4-cyano-3-hydroxybutyrate
Ethyl-(3S)-4-cyan-3-hydroxybutanoat [German] [ACD/IUPAC Name]
(S)-4-Cyano-3-hydroxy-butyric acid ethyl ester
(S)-ethyl 4-cyano-3-hydroxybutanoate
(s)-ethyl-4-cyano-3-hydroxybutyrate
[312745-91-8] [RN]
More...

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

ZINC02567777 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 325.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.8±6.0 kJ/mol
Flash Point: 150.7±23.7 °C
Index of Refraction: 1.455
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.29
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.29
Polar Surface Area: 70 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 138.8±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000322  (Modified Grain method)
    Subcooled liquid VP: 0.000532 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):  1.43e+005
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2914e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-012  atm-m3/mole
   Group Method:   5.35E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -9.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3126
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0696  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9142  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9191
   Biowin6 (MITI Non-Linear Model):   0.9469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9732
 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):  0.0709 Pa (0.000532 mm Hg)
  Log Koa (Koawin est  ): 8.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-005 
       Octanol/air (Koa) model:  0.000207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00153 
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.0163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3783 E-12 cm3/molecule-sec
      Half-Life =     3.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.372E+009  hours   (5.717E+007 days)
    Half-Life from Model Lake : 1.497E+010  hours   (6.236E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.26e-005       76           1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

Click to predict properties on the Chemicalize site






Advertisement