ChemSpider 2D Image | (2S)-2-Chlorobutanoic acid | C4H7ClO2

(2S)-2-Chlorobutanoic acid

  • Molecular FormulaC4H7ClO2
  • Average mass122.550 Da
  • Monoisotopic mass122.013458 Da
  • ChemSpider ID5367391

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Chlorbutansäure [German] [ACD/IUPAC Name]
(2S)-2-Chlorobutanoic acid [ACD/IUPAC Name]
(S)-2-CHLORO-N-BUTYRIC ACID
32653-32-0 [RN]
Acide (2S)-2-chlorobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-chloro-, (2S)- [ACD/Index Name]
(2S)-2-Chlorobutanoic acid|(S)-2-Chlorobutyric acid
(S)-2-Chlorobutyric Acid
(s)-2-chlorobutyricacid
(S)-2-CHLORO-N-BUTYRICACID
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 203.2±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 48.4±6.0 kJ/mol
    Flash Point: 76.7±19.8 °C
    Index of Refraction: 1.447
    Molar Refractivity: 27.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 100.9±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.09e+004
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69873 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 :   3.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.009E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -4.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6505
   Biowin2 (Non-Linear Model)     :   0.5147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1198  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5290
   Biowin6 (MITI Non-Linear Model):   0.4582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7888
 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):  47.5 Pa (0.356 mm Hg)
  Log Koa (Koawin est  ): 6.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-008 
       Octanol/air (Koa) model:  3.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-006 
       Mackay model           :  5.06E-006 
       Octanol/air (Koa) model:  2.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7036 E-12 cm3/molecule-sec
      Half-Life =     6.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.661
      Log Koc:  0.564 

 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: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1907  hours   (79.48 days)
    Half-Life from Model Lake :  2.09E+004  hours   (870.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.37            151          1000       
   Water     36.5            360          1000       
   Soil      60              720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 468 hr

    Click to predict properties on the Chemicalize site


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