ChemSpider 2D Image | TD9100000 | C7H17O4PS3

TD9100000

  • Molecular FormulaC7H17O4PS3
  • Average mass292.376 Da
  • Monoisotopic mass292.002655 Da
  • ChemSpider ID16482

More details:

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

2588-04-7 [RN]
Dithiophosphate de O,O-diéthyle et de S-[(éthylsulfonyl)méthyle]
MFCD01863776 [MDL number]
O,O-Diethyl S-[(ethylsulfonyl)methyl] phosphorodithioate [ACD/IUPAC Name]
O,O-Diethyl-S-[(ethylsulfonyl)methyl]dithiophosphat
O,O-Diethyl-S-[(ethylsulfonyl)methyl]phosphorodithioat [German] [ACD/IUPAC Name]
Phorate sulfone
Phorat-sulfone
Phosphorodithioate de O,O-diéthyle et de S-[(éthylsulfonyl)méthyle] [French] [ACD/IUPAC Name]
Phosphorodithioic acid, O,O-diethyl S-[(ethylsulfonyl)methyl] ester [ACD/Index Name]
More...

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

2506019 [DBID]
R20VQB36US [DBID]
07.04.2588 [DBID]
46031_RIEDEL [DBID]
BRN 2506019 [DBID]
Caswell No. 849B [DBID]
UNII:R20VQB36US [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1921.4 (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: 2588047; 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
      1926.7 (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: 2588047; 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
      1945.5 (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: 2588047; 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
      1935.8 (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: 2588047; 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
      1886.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 0.9 m; Column type: Packed; CAS no: 2588047; Active phase: OV-101; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., Rapid GLC method for determining residues of fenthion, disulfoton, phorate in corn, milk, grass, and feces, J. Ass. Offic. Anal. Chem, 52(6), 1969, 1231-1237.) NIST Spectra nist ri
      1939 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 2588047; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 397.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 194.1±28.4 °C
Index of Refraction: 1.524
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.07
ACD/KOC (pH 5.5): 242.66
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.07
ACD/KOC (pH 7.4): 242.66
Polar Surface Area: 128 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 223.8±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-005  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  971.5
       log Kow used: 1.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  861 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1585.6 mg/L
    Wat Sol (Exper. database match) =  861.00
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 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 :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9223
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8913  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1960
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2283
 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):  0.00588 Pa (4.41E-005 mm Hg)
  Log Koa (Koawin est  ): 7.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00051 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0392 
       Octanol/air (Koa) model:  0.000841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.4277 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 0.333 (BCF = 2.154)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.009E+004  hours   (3337 days)
    Half-Life from Model Lake : 8.739E+005  hours   (3.641E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0507          1.03         1000       
   Water     41.1            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0962          8.1e+003     0          
     Persistence Time: 770 hr

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