ChemSpider 2D Image | ROL | C10H9Cl4O4P

ROL

  • Molecular FormulaC10H9Cl4O4P
  • Average mass365.962 Da
  • Monoisotopic mass363.899261 Da
  • ChemSpider ID4447527
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(Z)-2-Chlor-1-(2,4,5-trichlorphenyl)vinyl-dimethylphosphat [German] [ACD/IUPAC Name]
(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate
(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate [ACD/IUPAC Name]
2,4,5-Trichloro-a-(chloromethylene)benzyl Phosphate Ester
22248-79-9 [RN]
244-865-4 [EINECS]
961-11-5 [RN]
Appex
CVMP
Debantic
More...

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

ENT 2541 [DBID]
ENT 25841 [DBID]
HSDB 4066 [DBID]
NCI-C00168 [DBID]
OMS 595 [DBID]
SD 8447 [DBID]
BRN 2223784 [DBID]
C14513 [DBID]
ENT 25,841 [DBID]
NCGC00090844-01 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 399.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 302.8±35.5 °C
Index of Refraction: 1.553
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.01
ACD/KOC (pH 5.5): 3214.32
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.01
ACD/KOC (pH 7.4): 3214.32
Polar Surface Area: 55 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 240.7±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) =  3.81
    Log Kow (Exper. database match) =  3.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-006  (Modified Grain method)
    MP  (exp database):  96 deg C
    VP  (exp database):  4.20E-08 mm Hg at 20 deg C
    Subcooled liquid VP: 2.12E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.793
       log Kow used: 3.53 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  11 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1983)
     Water Sol (Exper. database match) =  11 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  11 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.539 mg/L
    Wat Sol (Exper. database match) =  11.00
       Exper. Ref:  MERCK INDEX (1983)
    Wat Sol (Exper. database match) =  11.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  11.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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 :   2.17E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.84E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (exp database)
  Log Kaw used:  -7.133  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2286
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7512  (months      )
   Biowin4 (Primary Survey Model) :   3.1885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1788
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2819
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 10.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0899 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.328 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): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.2
      Log Koc:  2.458 

 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 = 1.238 (BCF = 17.3)
       log Kow used: 3.53 (expkow database)

 Volatilization from Water:
    Henry LC:  1.84E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.087E+005  hours   (2.536E+004 days)
    Half-Life from Model Lake : 6.641E+006  hours   (2.767E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00926         9.55         1000       
   Water     9.34            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.867           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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