ChemSpider 2D Image | 4-Chloro-2-[dichloro(phenyl)methyl]phenyl phosphorodichloridate | C13H8Cl5O2P

4-Chloro-2-[dichloro(phenyl)methyl]phenyl phosphorodichloridate

  • Molecular FormulaC13H8Cl5O2P
  • Average mass404.440 Da
  • Monoisotopic mass401.870453 Da
  • ChemSpider ID226191

More details:

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

4-Chlor-2-[dichlor(phenyl)methyl]phenylphosphorodichloridat [German] [ACD/IUPAC Name]
4-Chloro-2-[dichloro(phenyl)methyl]phenyl phosphorodichloridate [ACD/IUPAC Name]
Phosphorodichloridate de 4-chloro-2-[dichloro(phényl)méthyl]phényle [French] [ACD/IUPAC Name]
Phosphorodichloridic acid, 4-chloro-2-(dichlorophenylmethyl)phenyl ester [ACD/Index Name]
5995-76-6 [RN]
66338-48-5 [RN]
PHOSPHORODICHLORIDICACID, 4-CHLORO-2-(DICHLOROPHENYLMETHYL)PHENYL ESTER (9CI)

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

NSC86398 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 453.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 372.7±36.4 °C
Index of Refraction: 1.598
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5839.83
ACD/KOC (pH 5.5): 17281.47
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5839.83
ACD/KOC (pH 7.4): 17281.47
Polar Surface Area: 36 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 258.8±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-007  (Modified Grain method)
    Subcooled liquid VP: 2.23E-006 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):  0.1245
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.614 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Acid Chloride/Halide
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -6.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0940
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5623  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7491  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3494
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4750
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 11.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5154 E-12 cm3/molecule-sec
      Half-Life =     1.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  799.2
      Log Koc:  2.903 

 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 = 3.234 (BCF = 1715)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+005  hours   (5940 days)
    Half-Life from Model Lake : 1.555E+006  hours   (6.48E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.0141          39.4         1000       
   Water     2.8             4.32e+003    1000       
   Soil      79.8            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.34e+003 hr

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