ChemSpider 2D Image | Bis(1,3-dichloro-2-propyl) phosphate | C6H11Cl4O4P

Bis(1,3-dichloro-2-propyl) phosphate

  • Molecular FormulaC6H11Cl4O4P
  • Average mass319.935 Da
  • Monoisotopic mass317.914917 Da
  • ChemSpider ID163519

More details:

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

72236-72-7 [RN]
Bis(1,3-dichlor-2-propanyl)hydrogenphosphat [German] [ACD/IUPAC Name]
Bis(1,3-dichloro-2-propanyl) hydrogen phosphate [ACD/IUPAC Name]
Bis(1,3-dichloro-2-propyl) phosphate
Hydrogénophosphate de bis(1,3-dichloro-2-propanyle) [French] [ACD/IUPAC Name]
1477495-19-4 [RN]
Bis(1,3-dichloro-2-propyl) Phosphate-d10
bis(1,3-dichloropropan-2-yl) hydrogen phosphate

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

BRN 2036627 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 396.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±6.0 kJ/mol
    Flash Point: 193.8±30.7 °C
    Index of Refraction: 1.498
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): -1.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 208.2±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-007 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):  130
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1889.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.355E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -8.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1497
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7994  (months      )
   Biowin4 (Primary Survey Model) :   2.9837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1390
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5497
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 10.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1946 E-12 cm3/molecule-sec
      Half-Life =     0.877 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  436.1
      Log Koc:  2.640 

 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 = 0.195 (BCF = 1.568)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.815E+007  hours   (1.173E+006 days)
    Half-Life from Model Lake : 3.071E+008  hours   (1.28E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00229         21.1         1000       
   Water     19.6            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  0.0981          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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