ChemSpider 2D Image | demephion-O | C5H13O3PS2

demephion-O

  • Molecular FormulaC5H13O3PS2
  • Average mass216.259 Da
  • Monoisotopic mass216.004364 Da
  • ChemSpider ID103017

More details:






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

682-80-4 [RN]
demephion-O
O,O-Dimethyl O-(2-(methylthio)ethyl) phosphorothioate
O,O-Dimethyl O-[2-(methylsulfanyl)ethyl] phosphorothioate [ACD/IUPAC Name]
O,O-Dimethyl O-2-methylthioethyl phosphorothioate
O,O-Dimethyl-O-[2-(methylsulfanyl)ethyl]phosphorothioat [German] [ACD/IUPAC Name]
O,O-Dimethyl-O-[2-(methylsulfanyl)ethyl]thiophosphat
Phosphorothioate de O,O-diméthyle et de O-[2-(méthylsulfanyl)éthyle] [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-dimethyl O-[2-(methylthio)ethyl] ester [ACD/Index Name]
demephion
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Caswell No. 369 [DBID]
EPA Pesticide Chemical Code 369100 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 243.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 100.9±27.9 °C
Index of Refraction: 1.509
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.64
ACD/KOC (pH 5.5): 260.46
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.64
ACD/KOC (pH 7.4): 260.46
Polar Surface Area: 95 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 176.1±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0151  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1174
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1501.4 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 :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.660E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.916
      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):  2.03 Pa (0.0152 mm Hg)
  Log Koa (Koawin est  ): 5.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  2.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  1.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8484 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.5
      Log Koc:  2.115 

 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 = 0.641 (BCF = 4.373)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      529.7  hours   (22.07 days)
    Half-Life from Model Lake :       5902  hours   (245.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           2.74         1000       
   Water     35.3            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.098           3.24e+003    0          
     Persistence Time: 394 hr




                    

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