ChemSpider 2D Image | TF9420000 | C10H15O5PS2

TF9420000

  • Molecular FormulaC10H15O5PS2
  • Average mass310.327 Da
  • Monoisotopic mass310.009857 Da
  • ChemSpider ID18445

More details:

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

3761-42-0 [RN]
fenthion sulfone
Fenthion-sulfone
MFCD00155407
O,O-Dimethyl O-[3-methyl-4-(methylsulfonyl)phenyl] phosphorothioate [ACD/IUPAC Name]
O,O-Dimethyl-O-[3-methyl-4-(methylsulfonyl)phenyl]phosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,O-diméthyle et de O-[3-méthyl-4-(méthylsulfonyl)phényle] [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-dimethyl O-[3-methyl-4-(methylsulfonyl)phenyl] ester [ACD/Index Name]
Phosphorothioic acid, O,O-dimethyl O-[4-(methylsulfonyl)-m-tolyl] ester
TF9420000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8144183 [DBID]
46023_RIEDEL [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2211 (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: 3761420; 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
      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: 3761420; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 419.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 207.3±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 73.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.43
ACD/KOC (pH 5.5): 401.16
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.43
ACD/KOC (pH 7.4): 401.16
Polar Surface Area: 112 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 232.7±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-006  (Modified Grain method)
    Subcooled liquid VP: 9.24E-006 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):  190.4
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  632.52 mg/L

 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 :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.168E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9684
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0110
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4663
 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):  0.00123 Pa (9.24E-006 mm Hg)
  Log Koa (Koawin est  ): 8.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  6.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0808 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.00492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7900 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.8
      Log Koc:  2.734 

 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 = 0.877 (BCF = 7.534)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.462E+004  hours   (3943 days)
    Half-Life from Model Lake : 1.032E+006  hours   (4.302E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0749          4.15         1000       
   Water     24.6            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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