ChemSpider 2D Image | METHYL TRITHION | C9H12ClO2PS3

METHYL TRITHION

  • Molecular FormulaC9H12ClO2PS3
  • Average mass314.812 Da
  • Monoisotopic mass313.942566 Da
  • ChemSpider ID13126

More details:

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

953-17-3 [RN]
Carbophenothion-methyl
Dithiophosphate de S-{[(4-chlorophényl)sulfanyl]méthyle} et de O,O-diméthyle
METHYL TRITHION
Phosphorodithioate de S-{[(4-chlorophényl)sulfanyl]méthyle} et de O,O-diméthyle [French] [ACD/IUPAC Name]
Phosphorodithioic acid, S-(((4-chlorophenyl)thio)methyl) O,O-dimethyl ester (9CI)
Phosphorodithioic acid, S-[[(4-chlorophenyl)thio]methyl] O,O-dimethyl ester [ACD/Index Name]
S-(((4-Chlorophenyl)thio)methyl) O,O-Dimethyl Dithiophosphate
S-[[(p-Chlorophenyl)thio]methyl] O,O-dimethyl phosphorodithioate
S-{[(4-Chlorophenyl)sulfanyl]methyl} O,O-dimethyl phosphorodithioate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G 29288 [DBID]
R 1492 [DBID]
X08H286BAN [DBID]
AI3-25586 [DBID]
BRN 2506804 [DBID]
Caswell No. 212 [DBID]
ENT 25,599 [DBID]
ENT 25586 [DBID]
EPA Pesticide Chemical Code 058101 [DBID]
G-29288 [DBID]
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  • Gas Chromatography

    • Retention Index (Kovats):

      2187 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 953173; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      2247 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 953173; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2179.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 953173; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2214.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 953173; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      2205.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 953173; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri
      2212.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2.7min) => 25C/min =>173C(2min) =>2C/min =>195C=>25C/min =>270C; CAS no: 953173; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Russo, M.V.; Campanella, L.; Avino, P., Determination of organophosphorus pesticide residues in human tissues by capillary gas chromatography-negative chemical ionization mass spectrometry analysis, J. Chromatogr. B, 780, 2002, 431-441.) NIST Spectra nist ri
      3045 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 953173; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 370.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 177.9±30.7 °C
Index of Refraction: 1.616
Molar Refractivity: 78.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2343.80
ACD/KOC (pH 5.5): 8990.53
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2343.80
ACD/KOC (pH 7.4): 8990.53
Polar Surface Area: 111 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 225.2±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) =  4.21
    Log Kow (Exper. database match) =  4.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-005  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  0.7691
       log Kow used: 4.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.6 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3363 mg/L
    Wat Sol (Exper. database match) =  1.60
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983)

 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 :   1.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (exp database)
  Log Kaw used:  -5.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0196
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4459
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 10.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  0.00396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5929 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2498
      Log Koc:  3.398 

 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 = 3.011 (BCF = 1027)
       log Kow used: 4.82 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+004  hours   (432.9 days)
    Half-Life from Model Lake : 1.135E+005  hours   (4729 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.041           1.21         1000       
   Water     12.9            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  20              8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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