PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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

3735-23-7 [RN]
KZQ8324E26
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]
(2,5-dichlorophenyl)sulfanylmethylsulfanyl-dimethoxy-sulfanylidenephosphorane
More...

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
       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




                    

Click to predict properties on the Chemicalize site






Advertisement