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Search term: MF = 'C_{5}H_{8}Cl_{2}O_{2}'
ChemSpider 2D Image | 2-Chlorobutyl carbonochloridate | C5H8Cl2O2

2-Chlorobutyl carbonochloridate

  • Molecular FormulaC5H8Cl2O2
  • Average mass171.022 Da
  • Monoisotopic mass169.990128 Da
  • ChemSpider ID2287082

More details:

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

283-725-7 [EINECS]
2-Chlorbutylcarbonochloridat [German] [ACD/IUPAC Name]
2-Chlorobutyl carbonochloridate [ACD/IUPAC Name]
84697-15-4 [RN]
Carbonochloridate de 2-chlorobutyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 2-chlorobutyl ester [ACD/Index Name]
2-chlorobutyl chloroformate
Carbonochloridic acid,2-chlorobutyl ester
MFCD21608105

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

Density: 1.2±0.1 g/cm3
Boiling Point: 190.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 83.7±15.2 °C
Index of Refraction: 1.445
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.83
ACD/KOC (pH 5.5): 450.95
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.83
ACD/KOC (pH 7.4): 450.95
Polar Surface Area: 26 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 137.7±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1801
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3629.1 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 :   1.94E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -1.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5547
   Biowin2 (Non-Linear Model)     :   0.2188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.0935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6280
 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):  183 Pa (1.37 mm Hg)
  Log Koa (Koawin est  ): 2.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  1.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-007 
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  1.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1568 E-12 cm3/molecule-sec
      Half-Life =     4.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.41
      Log Koc:  1.638 

 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 = 0.678 (BCF = 4.766)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.729  hours
    Half-Life from Model Lake :      128.5  hours   (5.355 days)

 Removal In Wastewater Treatment:
    Total removal:              44.89  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.29  percent
    Total to Air:               43.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30              119          1000       
   Water     49.4            900          1000       
   Soil      20.5            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 176 hr

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