ChemSpider 2D Image | 2678KW974N | C5H13O3PS2

2678KW974N

  • Molecular FormulaC5H13O3PS2
  • Average mass216.259 Da
  • Monoisotopic mass216.004364 Da
  • ChemSpider ID16480

More details:






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

219-971-9 [EINECS]
2587-90-8 [RN]
2678KW974N
demephion-S
O,O-Dimethyl S-[2-(methylsulfanyl)ethyl] phosphorothioate [ACD/IUPAC Name]
O,O-Dimethyl S-2-methylthioethyl phosphorothioate
O,O-Dimethyl-S-[2-(methylsulfanyl)ethyl]phosphorothioat [German] [ACD/IUPAC Name]
O,O-Dimethyl-S-[2-(methylsulfanyl)ethyl]thiophosphat
Phosphorothioate de O,O-diméthyle et de S-[2-(méthylsulfanyl)éthyle] [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-dimethyl S-[2-(methylthio)ethyl] ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1707090 [DBID]
Caswell No. 369A [DBID]
EPA Pesticide Chemical Code 369200 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1531.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 2587908; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 270.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 117.3±27.9 °C
Index of Refraction: 1.498
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 114.78
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 114.78
Polar Surface Area: 96 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 175.9±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00234  (Modified Grain method)
    Subcooled liquid VP: 0.00256 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):  1.066e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (25 deg C)
        Exper. Ref:  KENAGA,EE (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95591 mg/L
    Wat Sol (Exper. database match) =  300.00
       Exper. Ref:  KENAGA,EE (1980)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.246E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -7.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9585
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8750  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0011  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3236
   Biowin6 (MITI Non-Linear Model):   0.1585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1764
 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):  0.341 Pa (0.00256 mm Hg)
  Log Koa (Koawin est  ): 7.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-006 
       Octanol/air (Koa) model:  1.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000317 
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.00103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8484 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00051 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.96
      Log Koc:  1.681 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.438E+005  hours   (1.849E+004 days)
    Half-Life from Model Lake : 4.842E+006  hours   (2.017E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0423          6.28         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 573 hr




                    

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