ChemSpider 2D Image | 2-Chloroethyl formate | C3H5ClO2

2-Chloroethyl formate

  • Molecular FormulaC3H5ClO2
  • Average mass108.524 Da
  • Monoisotopic mass107.997810 Da
  • ChemSpider ID215946

More details:

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

2-Chlorethylformiat [German] [ACD/IUPAC Name]
2-Chloroethyl formate [ACD/IUPAC Name]
Ethanol, 2-chloro-, formate [ACD/Index Name]
Formiate de 2-chloroéthyle [French] [ACD/IUPAC Name]
1487-43-0 [RN]
1780-32-1 [RN]
MFCD00085599

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

NSC60187 [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: 137.2±23.0 °C at 760 mmHg
Vapour Pressure: 7.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 52.3±18.1 °C
Index of Refraction: 1.403
Molar Refractivity: 22.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 68.01
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 68.01
Polar Surface Area: 26 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 93.1±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.58e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31569 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-004  atm-m3/mole
   Group Method:   5.87E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.103E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -2.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7587
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9264  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8195  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8329
   Biowin6 (MITI Non-Linear Model):   0.8868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0453
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.91E+003 Pa (14.3 mm Hg)
  Log Koa (Koawin est  ): 2.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-009 
       Octanol/air (Koa) model:  1.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-008 
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  1.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9745 E-12 cm3/molecule-sec
      Half-Life =    10.975 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.315
      Log Koc:  0.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.998E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.852  hours  
  Kb Half-Life at pH 7:       1.605  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        105  hours   (4.374 days)
    Half-Life from Model Lake :       1232  hours   (51.35 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.6             264          1000       
   Water     43.7            360          1000       
   Soil      48.6            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 369 hr

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