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Search term: 1499-29-2 (Found by approved synonym)
ChemSpider 2D Image | bis(dichlorophosphoryl)methane | CH2Cl4O2P2

bis(dichlorophosphoryl)methane

  • Molecular FormulaCH2Cl4O2P2
  • Average mass249.785 Da
  • Monoisotopic mass247.828415 Da
  • ChemSpider ID4240096

More details:

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

1499-29-2 [RN]
bis(dichlorophosphoryl)methane
Dichlorure méthylènebis(phosphonique) [French] [ACD/IUPAC Name]
Methylenbis(phosphondichlorid) [German] [ACD/IUPAC Name]
Methylenebis(phosphonic dichloride) [ACD/IUPAC Name]
MFCD00013901 [MDL number]
Phosphonic dichloride, P,P'-methylenebis- [ACD/Index Name]
(DICHLOROPHOSPHORYL)METHYLPHOSPHONOYL DICHLORIDE
[(dichlorophosphoryl)methyl]phosphonoyl dichloride
BIS(DICHLOROPHOSPHONYL)METHANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

447714_ALDRICH [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 329.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 152.8±23.2 °C
Index of Refraction: 1.485
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.73
ACD/KOC (pH 5.5): 71.38
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.73
ACD/KOC (pH 7.4): 71.38
Polar Surface Area: 54 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 138.9±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00782  (Modified Grain method)
    Subcooled liquid VP: 0.00865 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):  5836
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.404E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -6.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6286
   Biowin2 (Non-Linear Model)     :   0.3686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0184
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  1.15 Pa (0.00865 mm Hg)
  Log Koa (Koawin est  ): 7.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  1.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.39E-005 
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.000972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9340 E-12 cm3/molecule-sec
      Half-Life =    11.452 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.883
      Log Koc:  0.897 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.657E+005  hours   (1.524E+004 days)
    Half-Life from Model Lake :  3.99E+006  hours   (1.663E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0339          275          1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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