ChemSpider 2D Image | trifenofos | C11H14Cl3O3PS

trifenofos

  • Molecular FormulaC11H14Cl3O3PS
  • Average mass363.625 Da
  • Monoisotopic mass361.946686 Da
  • ChemSpider ID142253

More details:

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

38524-82-2 [RN]
O-Ethyl S-propyl O-(2,4,6-trichlorophenyl) phosphorothioate [ACD/IUPAC Name]
O-Ethyl-S-propyl-O-(2,4,6-trichlorphenyl)phosphorothioat [German] [ACD/IUPAC Name]
o-ethyl-s-propyl-o-(2,4,6-trichlorphenyl)thiophosphat
Phosphorothioate de O-éthyle et de S-propyle et de O-(2,4,6-trichlorophényle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O-ethyl S-propyl O-(2,4,6-trichlorophenyl) ester [ACD/Index Name]
Phosphorothioic acid, O-ethyl S-propyl O-(2,4,6-trichlorophenyl) ester (9CI)
Thiophosphate de O-éthyle et de S-propyle et de O-(2,4,6-trichlorophényle)
trifenofos
ETHYL 2,4,6-TRICHLOROPHENYL PROPYLSULFANYLPHOSPHONATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P74GR81O37 [DBID]
UNII:P74GR81O37 [DBID]
AI3-29118 [DBID]
BRN 2338086 [DBID]
ENT 29118 [DBID]
RH 218 [DBID]
RH-218 [DBID]
RH-8218 [DBID]
UNII-P74GR81O37 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 415.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 204.9±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4611.27
ACD/KOC (pH 5.5): 14593.37
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4611.27
ACD/KOC (pH 7.4): 14593.37
Polar Surface Area: 71 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 259.8±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  0.18
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0482 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.482E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -5.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3411
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9295  (months      )
   Biowin4 (Primary Survey Model) :   3.2924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0309
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1158
 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):  0.000697 Pa (5.23E-006 mm Hg)
  Log Koa (Koawin est  ): 10.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0043 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6797 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.9
      Log Koc:  2.486 

 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 = 3.316 (BCF = 2071)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.321E+004  hours   (967.2 days)
    Half-Life from Model Lake : 2.534E+005  hours   (1.056E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0652          5.75         1000       
   Water     6.6             1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  32.2            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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