ChemSpider 2D Image | TF9050000 | C6H15O5PS2

TF9050000

  • Molecular FormulaC6H15O5PS2
  • Average mass262.284 Da
  • Monoisotopic mass262.009857 Da
  • ChemSpider ID26248

More details:

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

17040-19-6 [RN]
241-109-5 [EINECS]
DEMETON-S-METHYL SULPHONE
Demeton-S-methyl-sulfon
DEMETON-S-METHYLSULFONE
dimethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate
MFCD00055415
Phosphorothioate de S-[2-(éthylsulfonyl)éthyle] et de O,O-diméthyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, S-(2-(ethylsulfonyl)ethyl) O,O-dimethyl ester
Phosphorothioic acid, S-[2-(ethylsulfonyl)ethyl] O,O-dimethyl ester [ACD/Index Name]
More...

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

1712536 [DBID]
RSO143122K [DBID]
Bayer 20315 [DBID]
BRN 1712536 [DBID]
E 158 [DBID]
UNII:RSO143122K [DBID]
UNII-RSO143122K [DBID]
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1850 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 17040196; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1871 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 17040196; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1889 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 17040196; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1859.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 17040196; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri
      1873.4 (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: 17040196; 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
      1869.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 17040196; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1873.1 (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: 17040196; 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
      1904 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 17040196; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1914.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 17040196; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 191.8±28.4 °C
Index of Refraction: 1.482
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 62.94
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 62.94
Polar Surface Area: 113 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 199.4±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-005  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  1.22e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9366
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2023
 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):  0.0092 Pa (6.9E-005 mm Hg)
  Log Koa (Koawin est  ): 8.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  3.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.00289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5401 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.2
      Log Koc:  2.323 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.648E+007  hours   (1.937E+006 days)
    Half-Life from Model Lake : 5.071E+008  hours   (2.113E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000486        5.64         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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