ChemSpider 2D Image | LQ5775000 | C4H5ClO2

LQ5775000

  • Molecular FormulaC4H5ClO2
  • Average mass120.534 Da
  • Monoisotopic mass119.997810 Da
  • ChemSpider ID17055

More details:

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

220-916-6 [EINECS]
2937-50-0 [RN]
ALLY CHLOROFORMATE,≥
Allyl carbonochloridate [ACD/IUPAC Name]
Allyl chloroformate
Allylcarbonochloridat [German] [ACD/IUPAC Name]
Carbonochloridate d'allyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 2-propen-1-yl ester [ACD/Index Name]
LQ5775000
MFCD00000648 [MDL number]
More...

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

7672CAR559 [DBID]
773915 [DBID]
242306_ALDRICH [DBID]
BRN 0773915 [DBID]
HSDB 621 [DBID]
UN1722 [DBID]
UNII:7672CAR559 [DBID]
UNII-7672CAR559 [DBID]
ZINC02033143 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 107.7±9.0 °C at 760 mmHg
Vapour Pressure: 26.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.24
ACD/KOC (pH 5.5): 196.71
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.24
ACD/KOC (pH 7.4): 196.71
Polar Surface Area: 26 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 104.5±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  109.5 deg C
    VP  (exp database):  2.00E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.449e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17313 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 :   3.09E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -0.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.878
      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)    :   0.4215
   Biowin6 (MITI Non-Linear Model):   0.3920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 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):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 1.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  1.85E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  1.48E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7944 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.53
      Log Koc:  1.162 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00309 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.328  hours
    Half-Life from Model Lake :      106.6  hours   (4.44 days)

 Removal In Wastewater Treatment:
    Total removal:              55.72  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.96  percent
    Total to Air:               54.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.42            6.58         1000       
   Water     78.7            360          1000       
   Soil      12.8            720          1000       
   Sediment  0.157           3.24e+003    0          
     Persistence Time: 82.4 hr

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