ChemSpider 2D Image | fenthion-ethyl | C12H19O3PS2

fenthion-ethyl

  • Molecular FormulaC12H19O3PS2
  • Average mass306.381 Da
  • Monoisotopic mass306.051331 Da
  • ChemSpider ID66983

More details:

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

1716-09-2 [RN]
216-999-3 [EINECS]
2OPS&O2&OR C1 DS1 [WLN]
fenthion-ethyl [BSI] [ISO]
MFCD01704910
O,O-Diethyl O-(4-methylthio-m-tolyl) phosphorothioate
O,O-Diethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl O-[3-methyl-4-(methylthio)phenyl] thiophosphate
O,O-Diethyl-O-[3-methyl-4-(methylsulfanyl)phenyl]phosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,O-diéthyle et de O-[3-méthyl-4-(méthylsulfanyl)phényle] [French] [ACD/IUPAC Name]
More...

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

1985674 [DBID]
AI3-25636 [DBID]
BAY 29492 [DBID]
Bayer 29492 [DBID]
BRN 1985674 [DBID]
ENT 25,636 [DBID]
OM-1455 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2058.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 1716092; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) 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: 360.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 172.0±30.7 °C
Index of Refraction: 1.553
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1090.31
ACD/KOC (pH 5.5): 5198.51
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1090.31
ACD/KOC (pH 7.4): 5198.51
Polar Surface Area: 95 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 254.5±5.0 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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-005  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  0.5364
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73619 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 :   2.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.495E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -4.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9703
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8025  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1216
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5183
 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):  0.00515 Pa (3.86E-005 mm Hg)
  Log Koa (Koawin est  ): 9.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000583 
       Octanol/air (Koa) model:  0.000285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0206 
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.0223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1441 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7981
      Log Koc:  3.902 

 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 = 3.197 (BCF = 1575)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      425.3  hours   (17.72 days)
    Half-Life from Model Lake :       4786  hours   (199.4 days)

 Removal In Wastewater Treatment:
    Total removal:              79.53  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.81  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.079           2.46         1000       
   Water     11.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  29              8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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