ChemSpider 2D Image | Isopropyl chloroformate | C4H7ClO2

Isopropyl chloroformate

  • Molecular FormulaC4H7ClO2
  • Average mass122.550 Da
  • Monoisotopic mass122.013458 Da
  • ChemSpider ID7629

More details:

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

108-23-6 [RN]
1-methylethyl chlorocarbonate
203-563-2 [EINECS]
Carbonochloridate d'isopropyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 1-methylethyl ester [ACD/Index Name]
Isopropyl carbonochloridate [ACD/IUPAC Name]
Isopropyl chloroformate
Isopropylcarbonochloridat [German] [ACD/IUPAC Name]
MFCD00075068 [MDL number]
propan-2-yl carbonochloridate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

506416 [DBID]
8LG1G18VXR [DBID]
335908_ALDRICH [DBID]
AI3-26269 [DBID]
BRN 0506416 [DBID]
HSDB 2848 [DBID]
UN2407 [DBID]
UNII:8LG1G18VXR [DBID]
UNII-8LG1G18VXR [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: 108.3±9.0 °C at 760 mmHg
Vapour Pressure: 26.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 25.0±11.8 °C
Index of Refraction: 1.409
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.84
ACD/KOC (pH 5.5): 216.35
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.84
ACD/KOC (pH 7.4): 216.35
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 109.8±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):  99.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  105 deg C
    VP  (exp database):  3.70E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.259e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28512 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 :   4.15E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-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:  -0.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6892
   Biowin2 (Non-Linear Model)     :   0.7805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9283  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.2548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  4.93E+003 Pa (37 mm Hg)
  Log Koa (Koawin est  ): 1.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-010 
       Octanol/air (Koa) model:  1.58E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-008 
       Mackay model           :  4.86E-008 
       Octanol/air (Koa) model:  1.27E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4386 E-12 cm3/molecule-sec
      Half-Life =     3.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.53E-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 = 0.104 (BCF = 1.272)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00415 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.286  hours
    Half-Life from Model Lake :      106.9  hours   (4.452 days)

 Removal In Wastewater Treatment:
    Total removal:              62.53  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.85  percent
    Total to Air:               61.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.5            74.7         1000       
   Water     56.1            360          1000       
   Soil      7.32            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 114 hr

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