ChemSpider 2D Image | 2,2-Dichlorovinyl methyl octyl phosphate | C11H21Cl2O4P

2,2-Dichlorovinyl methyl octyl phosphate

  • Molecular FormulaC11H21Cl2O4P
  • Average mass319.162 Da
  • Monoisotopic mass318.055450 Da
  • ChemSpider ID21234962

More details:

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

2,2-Dichlorovinyl methyl octyl phosphate [ACD/IUPAC Name]
2,2-Dichlorvinyl-methyl-octylphosphat [German] [ACD/IUPAC Name]
Phosphate de 2,2-dichlorovinyle et de méthyle et d'octyle [French] [ACD/IUPAC Name]
Phosphoric acid, 2,2-dichloroethenyl methyl octyl ester [ACD/Index Name]
17196-88-2 [RN]
UNII-29477EFT4J
vincofos

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

Density: 1.2±0.1 g/cm3
Boiling Point: 311.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 189.2±35.5 °C
Index of Refraction: 1.467
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2448.38
ACD/KOC (pH 5.5): 9275.87
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2448.38
ACD/KOC (pH 7.4): 9275.87
Polar Surface Area: 55 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 269.5±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  3.356
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.653 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -3.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9205  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2724
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9653
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 7.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.000845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5524 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.329 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2919
      Log Koc:  3.465 

 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 = 0.631 (BCF = 4.278)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      169.7  hours   (7.072 days)
    Half-Life from Model Lake :       2001  hours   (83.39 days)

 Removal In Wastewater Treatment:
    Total removal:              32.12  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.55  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.273           6.65         1000       
   Water     16.6            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  4.29            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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