ChemSpider 2D Image | 2,2,2-trichloroethyl phosphorodichloridite | C2H2Cl5OP

2,2,2-trichloroethyl phosphorodichloridite

  • Molecular FormulaC2H2Cl5OP
  • Average mass250.275 Da
  • Monoisotopic mass247.828583 Da
  • ChemSpider ID97907

More details:

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

2,2,2-Trichlorethylphosphorodichloridoit [German] [ACD/IUPAC Name]
2,2,2-trichloroethyl phosphorodichloridite
2,2,2-Trichloroethyl phosphorodichloridoite [ACD/IUPAC Name]
262-021-3 [EINECS]
60010-51-7 [RN]
Phosphorodichloridoite de 2,2,2-trichloroéthyle [French] [ACD/IUPAC Name]
Phosphorodichloridous acid, 2,2,2-trichloroethyl ester [ACD/Index Name]
2,2,2-Trichloroethyl dichloridophosphite
2,2,2-TRICHLOROETHYL DICHLOROPHOSPHINITE
2,2,2-trichloroethyl dichlorophosphite
More...

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

219541_ALDRICH [DBID]

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

Density:
Boiling Point: 253.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 87.6±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1512.82
ACD/KOC (pH 5.5): 6571.90
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1512.82
ACD/KOC (pH 7.4): 6571.90
Polar Surface Area: 23 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.437  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  72.23
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.992E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -3.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1103
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9144  (months      )
   Biowin4 (Primary Survey Model) :   3.0314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0879
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4839
 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):  53.2 Pa (0.399 mm Hg)
  Log Koa (Koawin est  ): 6.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-008 
       Octanol/air (Koa) model:  7.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-006 
       Mackay model           :  4.51E-006 
       Octanol/air (Koa) model:  6.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3211 E-12 cm3/molecule-sec
      Half-Life =     8.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  508.2
      Log Koc:  2.706 

 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 = 1.566 (BCF = 36.85)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      137.8  hours   (5.743 days)
    Half-Life from Model Lake :       1636  hours   (68.18 days)

 Removal In Wastewater Treatment:
    Total removal:               5.57  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.08  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            194          1000       
   Water     16.3            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.354           1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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