ChemSpider 2D Image | Methyl (2S)-2-chlorobutanoate | C5H9ClO2

Methyl (2S)-2-chlorobutanoate

  • Molecular FormulaC5H9ClO2
  • Average mass136.577 Da
  • Monoisotopic mass136.029114 Da
  • ChemSpider ID553693

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Chlorobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-chloro-, methyl ester, (2S)- [ACD/Index Name]
Methyl (2S)-2-chlorobutanoate [ACD/IUPAC Name]
Methyl-(2S)-2-chlorbutanoat [German] [ACD/IUPAC Name]
692753-51-8 [RN]
Butanoic acid, 2-chloro-, methyl ester [ACD/Index Name]
MFCD20622859

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

Density: 1.1±0.1 g/cm3
Boiling Point: 149.0±8.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 49.5±9.1 °C
Index of Refraction: 1.417
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.34
ACD/KOC (pH 5.5): 115.39
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 115.39
Polar Surface Area: 26 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 126.3±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4222
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9227.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.984E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -2.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7453
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8644  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6502
   Biowin6 (MITI Non-Linear Model):   0.6810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6943
 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):  860 Pa (6.45 mm Hg)
  Log Koa (Koawin est  ): 3.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-009 
       Octanol/air (Koa) model:  1.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-007 
       Mackay model           :  2.79E-007 
       Octanol/air (Koa) model:  1.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9206 E-12 cm3/molecule-sec
      Half-Life =    11.618 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.03E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.59
      Log Koc:  1.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.973E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.613  days   
  Kb Half-Life at pH 7:      16.132  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.483 (BCF = 3.038)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.47  hours
    Half-Life from Model Lake :      179.5  hours   (7.479 days)

 Removal In Wastewater Treatment:
    Total removal:               7.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                5.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.5            279          1000       
   Water     35.6            360          1000       
   Soil      50.8            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 311 hr

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