ChemSpider 2D Image | Methyl phenkapton | C9H11Cl2O2PS3

Methyl phenkapton

  • Molecular FormulaC9H11Cl2O2PS3
  • Average mass349.257 Da
  • Monoisotopic mass347.903595 Da
  • ChemSpider ID56293

More details:

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

Methyl phenkapton [Wiki]
O,O-Dimethyl S-(2,5-dichlorophenylthio)methyl phosphorodithioate
Phosphorodithioate de S-{[(2,5-dichlorophényl)sulfanyl]méthyle} et de O,O-diméthyle [French] [ACD/IUPAC Name]
Phosphorodithioic acid, S-[[(2,5-dichlorophenyl)thio]methyl] O,O-dimethyl ester [ACD/Index Name]
S-(((2,5-Dichlorophenyl)thio)methyl) O,O-dimethyl phosphorodithioate
S-{[(2,5-Dichlorophenyl)sulfanyl]methyl} O,O-dimethyl phosphorodithioate [ACD/IUPAC Name]
S-{[(2,5-Dichlorphenyl)sulfanyl]methyl}-O,O-dimethylphosphorodithioat [German] [ACD/IUPAC Name]

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

Caswell No. 362A [DBID]
ENT 25,554-X [DBID]
EPA Pesticide Chemical Code 362200 [DBID]
G 30494 [DBID]
G-30494 [DBID]
Geigy 30494 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 382.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 184.9±30.7 °C
Index of Refraction: 1.625
Molar Refractivity: 83.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5068.57
ACD/KOC (pH 5.5): 15615.27
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5068.57
ACD/KOC (pH 7.4): 15615.27
Polar Surface Area: 111 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 236.2±5.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  0.4453
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52691 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.345E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -5.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5304
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1679  (months      )
   Biowin4 (Primary Survey Model) :   3.4785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0849
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1391
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.00587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5045 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4131
      Log Koc:  3.616 

 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 = 3.040 (BCF = 1096)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+004  hours   (615.3 days)
    Half-Life from Model Lake : 1.613E+005  hours   (6719 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0257          1.22         1000       
   Water     9.65            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  21.6            1.3e+004     0          
     Persistence Time: 2.11e+003 hr


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