ChemSpider 2D Image | triclofos | C2H4Cl3O4P

triclofos

  • Molecular FormulaC2H4Cl3O4P
  • Average mass229.383 Da
  • Monoisotopic mass227.891281 Da
  • ChemSpider ID5362

More details:



Featured data source



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

1518
2,2,2-Trichlorethyldihydrogenphosphat [German] [ACD/IUPAC Name]
2,2,2-Trichloroethanol dihydrogen phosphate
2,2,2-Trichloroethyl dihydrogen phosphate [ACD/IUPAC Name]
206-185-6 [EINECS]
306-52-5 [RN]
Dihydrogénophosphate de 2,2,2-trichloroéthyle [French] [ACD/IUPAC Name]
Ethanol, 2,2,2-trichloro-, dihydrogen phosphate [ACD/Index Name]
J712EO9048
Trichlophos
More...

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

BRN 1841552 [DBID]
C07165 [DBID]
HSDB 3276 [DBID]
Sch 10159 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 321.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 61.9±6.0 kJ/mol
Flash Point: 148.1±30.7 °C
Index of Refraction: 1.531
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -3.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 121.3±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 6.87E-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):  3305
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1202
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9606  (months      )
   Biowin4 (Primary Survey Model) :   3.0615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4839
 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):  0.000916 Pa (6.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  0.574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6011 E-12 cm3/molecule-sec
      Half-Life =     6.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.54
      Log Koc:  1.163 

 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 = 0.172 (BCF = 1.487)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.289E+009  hours   (2.62E+008 days)
    Half-Life from Model Lake : 6.861E+010  hours   (2.859E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.63e-006       160          1000       
   Water     41.5            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement