InChI=1/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2

Inherent Properties, Identifiers and References

ChemSpider ID:	62554
Empirical Formula:	C₅H₈Cl₂O₃
Molecular Weight:	187.0212
Nominal Mass:	186 Da
Average Mass:	187.0212 Da
Monoisotopic Mass:	185.98505 Da

Systematic Name:

bis(2-chloroethyl) carbonate

SMILES:

ClCCOC(=O)OCCCl Copy

InChI:

InChI=1/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2 Copy

InChIKey:

WQULVXNWEYLDJY-UHFFFAOYAA

Std. InChI:

InChI=1S/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2 Copy

Std. InChIKey:

WQULVXNWEYLDJY-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	1.35	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.34	ACD/LogD (pH 7.4):	1.34
ACD/BCF (pH 5.5):	6.19	ACD/BCF (pH 7.4):	6.19
ACD/KOC (pH 5.5):	128.39	ACD/KOC (pH 7.4):	128.39
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.447	Molar Refractivity:	38.43 cm³
Molar Volume:	143.6 cm³	Polarizability:	15.23 10^-24cm³
Surface Tension:	36.1 dyne/cm	Density:	1.301 g/cm³
Flash Point:	104.6 °C	Enthalpy of Vaporization:	47.87 kJ/mol
Boiling Point:	241.8 °C at 760 mmHg	Vapour Pressure:	0.0352 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0439  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8 deg C
    BP  (exp database):  241 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1715
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1467.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.299E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -2.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4357
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3556
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9107
 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):  5.63 Pa (0.0422 mm Hg)
  Log Koa (Koawin est  ): 3.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-007 
       Octanol/air (Koa) model:  2.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  1.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9491 E-12 cm3/molecule-sec
      Half-Life =     5.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.51
      Log Koc:  1.980 

 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 = 0.627 (BCF = 4.24)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000136 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.283  hours
    Half-Life from Model Lake :      194.1  hours   (8.088 days)

 Removal In Wastewater Treatment:
    Total removal:               8.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                6.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.56            132          1000       
   Water     36.3            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 433 hr

SimBioSys LASSO