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Search term: MF = 'C_{5}H_{7}ClO_{2}'
ChemSpider 2D Image | cyclopropylmethyl chloroformate | C5H7ClO2

cyclopropylmethyl chloroformate

  • Molecular FormulaC5H7ClO2
  • Average mass134.561 Da
  • Monoisotopic mass134.013458 Da
  • ChemSpider ID11518948

More details:

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

57282-34-5 [RN]
Carbonochloridate de cyclopropylméthyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, cyclopropylmethyl ester [ACD/Index Name]
Cyclopropylmethyl carbonochloridate [ACD/IUPAC Name]
cyclopropylmethyl chloroformate
Cyclopropylmethylcarbonochloridat [German] [ACD/IUPAC Name]
MFCD24141180

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 154.3±9.0 °C at 760 mmHg
    Vapour Pressure: 3.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.1±3.0 kJ/mol
    Flash Point: 44.4±11.8 °C
    Index of Refraction: 1.476
    Molar Refractivity: 29.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.26
    ACD/KOC (pH 5.5): 233.24
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.26
    ACD/KOC (pH 7.4): 233.24
    Polar Surface Area: 26 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 105.7±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5367
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8699.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -1.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6835
   Biowin2 (Non-Linear Model)     :   0.7499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9018  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4131
   Biowin6 (MITI Non-Linear Model):   0.3576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6615
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  744 Pa (5.58 mm Hg)
  Log Koa (Koawin est  ): 2.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-009 
       Octanol/air (Koa) model:  6.5E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-007 
       Mackay model           :  3.23E-007 
       Octanol/air (Koa) model:  5.2E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9668 E-12 cm3/molecule-sec
      Half-Life =     5.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.39
      Log Koc:  1.438 

 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 = 0.396 (BCF = 2.489)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00243 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.463  hours
    Half-Life from Model Lake :      113.2  hours   (4.718 days)

 Removal In Wastewater Treatment:
    Total removal:              50.08  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.10  percent
    Total to Air:               48.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38              131          1000       
   Water     48.7            360          1000       
   Soil      13.2            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 136 hr

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