ChemSpider 2D Image | O-Ethyl S-[2-(ethylthio)ethyl] O-methyl phosphorodithioate | C7H17O2PS3

O-Ethyl S-[2-(ethylthio)ethyl] O-methyl phosphorodithioate

  • Molecular FormulaC7H17O2PS3
  • Average mass260.377 Da
  • Monoisotopic mass260.012817 Da
  • ChemSpider ID73927

More details:

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

7421-50-3 [RN]
O-Ethyl S-[2-(ethylsulfanyl)ethyl] O-methyl phosphorodithioate [ACD/IUPAC Name]
O-Ethyl S-[2-(ethylthio)ethyl] O-methyl phosphorodithioate
O-Ethyl-S-[2-(ethylsulfanyl)ethyl]-O-methylphosphorodithioat [German] [ACD/IUPAC Name]
Phosphorodithioate de O-éthyle et de S-[2-(éthylsulfanyl)éthyle] et de O-méthyle [French] [ACD/IUPAC Name]
Phosphorodithioic acid, O-ethyl S-[2-(ethylthio)ethyl] O-methyl ester [ACD/Index Name]
5-phosphane
ethoxy-(2-ethylsulfanylethylsulfanyl)-methoxy-sulfanylidene-λ
Ethoxy-(2-ethylsulfanylethylsulfanyl)-methoxy-sulfanylidene-??5-phosphane
Ethoxy-(2-ethylsulfanylethylsulfanyl)-methoxy-sulfanylidene-λ5-phosphane
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 314.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 144.1±28.4 °C
Index of Refraction: 1.541
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.56
ACD/KOC (pH 5.5): 1835.15
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.56
ACD/KOC (pH 7.4): 1835.15
Polar Surface Area: 111 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 216.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000705  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.6
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.868 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 :   1.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.751E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -4.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9375
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7775  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9374  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2912
   Biowin6 (MITI Non-Linear Model):   0.1107
 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):  0.094 Pa (0.000705 mm Hg)
  Log Koa (Koawin est  ): 7.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-005 
       Octanol/air (Koa) model:  8.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.000712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7664 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.8
      Log Koc:  2.647 

 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 = 1.892 (BCF = 78.05)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      599.6  hours   (24.98 days)
    Half-Life from Model Lake :       6676  hours   (278.2 days)

 Removal In Wastewater Treatment:
    Total removal:              10.47  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           2.2          1000       
   Water     24.7            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.845           3.24e+003    0          
     Persistence Time: 463 hr

Click to predict properties on the Chemicalize site


Advertisement