ChemSpider 2D Image | Chloromethyl butyrate | C5H9ClO2

Chloromethyl butyrate

  • Molecular FormulaC5H9ClO2
  • Average mass136.577 Da
  • Monoisotopic mass136.029114 Da
  • ChemSpider ID2007120

More details:

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

Butanoic acid, chloromethyl ester [ACD/Index Name]
Butyrate de chlorométhyle [French] [ACD/IUPAC Name]
Chlormethylbutyrat [German] [ACD/IUPAC Name]
Chloromethyl butyrate [ACD/IUPAC Name]
[33657-49-7] [RN]
33657-49-7 [RN]
Butanoic acid,chloromethyl ester
Chloromethyl butanoate
Chloromethyl butanoate|Chloromethyl butyrate
chloromethyl n-butanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02559058 [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: 131.6±13.0 °C at 760 mmHg
    Vapour Pressure: 9.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.9±3.0 kJ/mol
    Flash Point: 38.9±15.3 °C
    Index of Refraction: 1.420
    Molar Refractivity: 31.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.59
    ACD/KOC (pH 5.5): 175.57
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.59
    ACD/KOC (pH 7.4): 175.57
    Polar Surface Area: 26 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 29.8±3.0 dyne/cm
    Molar Volume: 125.9±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3654
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5505.8 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]:  1.062E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -2.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.961
      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)    :   0.7993
   Biowin6 (MITI Non-Linear Model):   0.8452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9917
 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):  263 Pa (1.97 mm Hg)
  Log Koa (Koawin est  ): 3.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  2.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-007 
       Mackay model           :  9.14E-007 
       Octanol/air (Koa) model:  1.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2401 E-12 cm3/molecule-sec
      Half-Life =     4.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.472E+000  L/mol-sec
  Kb Half-Life at pH 8:      22.724  hours  
  Kb Half-Life at pH 7:       9.469  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.539 (BCF = 3.461)
       log Kow used: 1.61 (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:               7.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       10.6            115          1000       
   Water     35.5            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 307 hr

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