ChemSpider 2D Image | phoratoxon | C7H17O3PS2

phoratoxon

  • Molecular FormulaC7H17O3PS2
  • Average mass244.312 Da
  • Monoisotopic mass244.035675 Da
  • ChemSpider ID68291

More details:

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

2600-69-3 [RN]
O,O-Diethyl S-[(ethylsulfanyl)methyl] phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl-S-[(ethylsulfanyl)methyl]phosphorothioat [German] [ACD/IUPAC Name]
O,O-Diethyl-S-[(ethylsulfanyl)methyl]thiophosphat
Phorate oxon
phoratoxon
Phosphorothioate de O,O-diéthyle et de S-[(éthylsulfanyl)méthyle] [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl S-[(ethylthio)methyl] ester [ACD/Index Name]
THIMET OXYGEN ANALOG
Thiophosphate de O,O-diéthyle et de S-[(éthylsulfanyl)méthyle]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KSY09QD27V [DBID]
BRN 1708515 [DBID]
UNII:KSY09QD27V [DBID]
UNII-KSY09QD27V [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1597.7 (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: 2600693; 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
      1594.8 (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: 2600693; 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
      1601.4 (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: 2600693; 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
      1618.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 0.9 m; Column type: Packed; CAS no: 2600693; 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
      1597.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 2600693; 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
      1608.2 (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: 2600693; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 284.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 126.0±27.9 °C
Index of Refraction: 1.494
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.40
ACD/KOC (pH 5.5): 257.75
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.40
ACD/KOC (pH 7.4): 257.75
Polar Surface Area: 96 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 208.9±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) =  1.60
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000332  (Modified Grain method)
    Subcooled liquid VP: 0.00057 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):  434.1
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9106.5 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 :   3.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -6.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9452
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3389
   Biowin6 (MITI Non-Linear Model):   0.1652
 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):  0.076 Pa (0.00057 mm Hg)
  Log Koa (Koawin est  ): 8.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-005 
       Octanol/air (Koa) model:  0.000206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  0.0162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.1276 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.1
      Log Koc:  2.213 

 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 = 0.894 (BCF = 7.832)
       log Kow used: 2.07 (expkow database)

 Volatilization from Water:
    Henry LC:  3.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.676E+005  hours   (1.115E+004 days)
    Half-Life from Model Lake : 2.919E+006  hours   (1.216E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.0449          1.3          1000       
   Water     24.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.0946          3.24e+003    0          
     Persistence Time: 591 hr

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