ChemSpider 2D Image | bis(2-chloroethyl) 2-chloroethylphosphonate | C6H12Cl3O3P

bis(2-chloroethyl) 2-chloroethylphosphonate

  • Molecular FormulaC6H12Cl3O3P
  • Average mass269.490 Da
  • Monoisotopic mass267.958954 Da
  • ChemSpider ID72717

More details:

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

(2-Chloroéthyl)phosphonate de bis(2-chloroéthyle) [French] [ACD/IUPAC Name]
228-557-7 [EINECS]
6294-34-4 [RN]
Bis(2-chlorethyl)-(2-chlorethyl)phosphonat [German] [ACD/IUPAC Name]
Bis(2-chloroethyl) (2-chloroethyl)phosphonate [ACD/IUPAC Name]
bis(2-chloroethyl) 2-chloroethylphosphonate
Bis(2-chloroethyl) P-(2-chloroethyl)phosphonate
Bis(β-chloroethyl) β-chloroethylphosphonate
Phosphonic acid, P-(2-chloroethyl)-, bis(2-chloroethyl) ester [ACD/Index Name]
[6294-34-4] [RN]
More...

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

4E2R2KWC27 [DBID]
AI3-25413 [DBID]
NSC 9297 [DBID]
NSC9297 [DBID]
UNII:4E2R2KWC27 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 224.7±34.1 °C
Index of Refraction: 1.464
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.87
ACD/KOC (pH 5.5): 138.32
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 138.32
Polar Surface Area: 45 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 198.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    BP  (exp database):  170.2 @ 5 mm Hg deg C
    Subcooled liquid VP: 0.000234 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  717.2
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.439E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2851
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   3.1571  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2102
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9480
 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):  0.0312 Pa (0.000234 mm Hg)
  Log Koa (Koawin est  ): 6.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  2.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00346 
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.000168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4317 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.1
      Log Koc:  2.213 

 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 = 0.570 (BCF = 3.719)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7511  hours   (312.9 days)
    Half-Life from Model Lake : 8.207E+004  hours   (3420 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.472           16.6         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.3            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 1.07e+003 hr

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