ChemSpider 2D Image | Isopropenyl carbonochloridate | C4H5ClO2

Isopropenyl carbonochloridate

  • Molecular FormulaC4H5ClO2
  • Average mass120.534 Da
  • Monoisotopic mass119.997810 Da
  • ChemSpider ID84705

More details:

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

1-METHYLETHENYL CARBONOCHLORIDATE
261-018-4 [EINECS]
57933-83-2 [RN]
Carbonochloridate d'isopropényle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 1-methylethenyl ester [ACD/Index Name]
Isopropenyl carbonochloridate [ACD/IUPAC Name]
Isopropenylcarbonochloridat [German] [ACD/IUPAC Name]
prop-1-en-2-yl carbonochloridate
ISOPROPENYL CHLOROFORMATE
isopropenylchloroformate
More...

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

23195_FLUKA [DBID]
330949_ALDRICH [DBID]
ZINC02384739 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      730 (estimated with error: 89) NIST Spectra mainlib_375845

    • Retention Index (Linear):

      694 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 57933832; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 100.0±9.0 °C at 760 mmHg
Vapour Pressure: 37.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 16.1±12.1 °C
Index of Refraction: 1.427
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.27
ACD/KOC (pH 5.5): 267.46
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.27
ACD/KOC (pH 7.4): 267.46
Polar Surface Area: 26 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 104.3±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  34.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  102 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.298e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28453 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 :   2.45E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.203E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  0.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.7853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9328  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3663
   Biowin6 (MITI Non-Linear Model):   0.2937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  4.35E+003 Pa (32.6 mm Hg)
  Log Koa (Koawin est  ): 1.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-010 
       Octanol/air (Koa) model:  2.69E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-008 
       Mackay model           :  5.52E-008 
       Octanol/air (Koa) model:  2.15E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5360 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 4.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.18
      Log Koc:  1.086 

 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 = 0.099 (BCF = 1.257)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.147  hours
    Half-Life from Model Lake :      104.6  hours   (4.357 days)

 Removal In Wastewater Treatment:
    Total removal:              90.51  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.42  percent
    Total to Air:               90.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.7             4.13         1000       
   Water     90.2            360          1000       
   Soil      2.93            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 68.6 hr

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