ChemSpider 2D Image | IBCF | C5H9ClO2

IBCF

  • Molecular FormulaC5H9ClO2
  • Average mass136.577 Da
  • Monoisotopic mass136.029114 Da
  • ChemSpider ID56154

More details:

Featured data source
The Merck Index Online

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

208-840-1 [EINECS]
2-METHYLPROPYL CARBONOCHLORIDATE
2-Methylpropyl chloroformate
543-27-1 [RN]
Carbonochloridate d'isobutyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 2-methylpropyl ester [ACD/Index Name]
Chlorocarbonic acid isobutyl ester
Chloroformic acid isobutyl ester
Formic acid, chloro-, isobutyl ester
Formic acid, chloro-, isobutyl ester (8CI)
More...

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

6S785TC0OB [DBID]
MFCD00000642 [DBID]
177989_ALDRICH [DBID]
23191_FLUKA [DBID]
NSC 8429 [DBID]
NSC8429 [DBID]
UNII:6S785TC0OB [DBID]
UNII-6S785TC0OB [DBID]
ZINC00388452 [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: 130.0±0.0 °C at 760 mmHg
Vapour Pressure: 9.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.66
ACD/KOC (pH 5.5): 403.37
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.66
ACD/KOC (pH 7.4): 403.37
Polar Surface Area: 26 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 126.3±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  128.8 deg C
    VP  (exp database):  8.35E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4222
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9227.2 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 :   5.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.512E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -0.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6825
   Biowin2 (Non-Linear Model)     :   0.7445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3054
   Biowin6 (MITI Non-Linear Model):   0.2595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 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):  1.11E+003 Pa (8.35 mm Hg)
  Log Koa (Koawin est  ): 2.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-009 
       Octanol/air (Koa) model:  3.78E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.73E-008 
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  3.03E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5589 E-12 cm3/molecule-sec
      Half-Life =     2.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.46
      Log Koc:  1.351 

 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 = 0.483 (BCF = 3.038)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0055 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.317  hours
    Half-Life from Model Lake :      112.4  hours   (4.682 days)

 Removal In Wastewater Treatment:
    Total removal:              68.68  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.83  percent
    Total to Air:               67.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.9            56.3         1000       
   Water     58              360          1000       
   Soil      8.95            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 110 hr

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