ChemSpider 2D Image | 2-chloro-1-(2,4,5-trichlorophenyl)ethenyl ethyl methyl phosphate | C11H11Cl4O4P

2-chloro-1-(2,4,5-trichlorophenyl)ethenyl ethyl methyl phosphate

  • Molecular FormulaC11H11Cl4O4P
  • Average mass379.988 Da
  • Monoisotopic mass377.914917 Da
  • ChemSpider ID19975727
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-2-Chlor-1-(2,4,5-trichlorphenyl)vinyl-ethyl-methylphosphat [German] [ACD/IUPAC Name]
(E)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl ethyl methyl phosphate [ACD/IUPAC Name]
2-chloro-1-(2,4,5-trichlorophenyl)ethenyl ethyl methyl phosphate
Phosphate de (E)-2-chloro-1-(2,4,5-trichlorophényl)vinyle et d'éthyle et de méthyle [French] [ACD/IUPAC Name]
Phosphoric acid, (E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl ethyl methyl ester [ACD/Index Name]
Phosphoric acid, 2-chloro-1-(2,4,5-trichlorophenyl)ethenyl ethyl methyl ester [ACD/Index Name]
51963-27-0 [RN]
Phosphoric acid, 2-chloro-1-(2,4,5-trichlorophenyl)vinyl ethyl methyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 412.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 319.7±36.4 °C
Index of Refraction: 1.548
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 905.35
ACD/KOC (pH 5.5): 4550.83
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 905.35
ACD/KOC (pH 7.4): 4550.83
Polar Surface Area: 55 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 257.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  0.8668
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.636 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 :   2.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.287E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2219
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7202  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1712
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2559
 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):  0.000844 Pa (6.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.00416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.25 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6161 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.8
      Log Koc:  2.724 

 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 = 1.830 (BCF = 67.67)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.963E+004  hours   (1651 days)
    Half-Life from Model Lake : 4.325E+005  hours   (1.802E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0263          5.91         1000       
   Water     4.87            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  4.53            3.89e+004    0          
     Persistence Time: 6.09e+003 hr




                    

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