ChemSpider 2D Image | 2504793 | C7H17O3PS3

2504793

  • Molecular FormulaC7H17O3PS3
  • Average mass276.377 Da
  • Monoisotopic mass276.007751 Da
  • ChemSpider ID16481

More details:






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

2504793
2588-03-6 [RN]
MFCD01705308
O,O-Diethyl S-[(ethylsulfinyl)methyl] phosphorodithioate [ACD/IUPAC Name]
O,O-Diethyl-S-[(ethylsulfinyl)methyl]phosphorodithioat [German] [ACD/IUPAC Name]
Phorat-sulfoxide
Phosphorodithioate de O,O-diéthyle et de S-[(éthylsulfinyl)méthyle] [French] [ACD/IUPAC Name]
Phosphorodithioic acid, O,O-diethyl S-[(ethylsulfinyl)methyl] ester [ACD/Index Name]
TD8750000
5-phosphane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL 18177 [DBID]
45762_RIEDEL [DBID]
BRN 2504794 [DBID]
Caswell No. 849C [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1927.7 (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: 2588036; 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
      1928.8 (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: 2588036; 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
      1901.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 0.9 m; Column type: Packed; CAS no: 2588036; 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: 2588036; 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

Density: 1.3±0.1 g/cm3
Boiling Point: 382.3±44.0 °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: 185.0±28.4 °C
Index of Refraction: 1.563
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.23
ACD/KOC (pH 5.5): 208.92
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.23
ACD/KOC (pH 7.4): 208.92
Polar Surface Area: 122 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 212.3±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) =  1.23
    Log Kow (Exper. database match) =  1.78
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  507.5
       log Kow used: 1.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8000 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6044.3 mg/L
    Wat Sol (Exper. database match) =  8000.00
       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 :   9.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.958E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (exp database)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9299
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9144  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.0727
 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):  0.00923 Pa (6.92E-005 mm Hg)
  Log Koa (Koawin est  ): 10.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  0.00363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.4277 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.969 Min
   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    :  90.48
      Log Koc:  1.957 

 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 = 0.671 (BCF = 4.684)
       log Kow used: 1.78 (expkow database)

 Volatilization from Water:
    Henry LC:  9.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.763E+006  hours   (4.068E+005 days)
    Half-Life from Model Lake : 1.065E+008  hours   (4.438E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00103         0.832        1000       
   Water     27.4            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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