ChemSpider 2D Image | O,S-Diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate | C7H17O2PS3

O,S-Diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate

  • Molecular FormulaC7H17O2PS3
  • Average mass260.377 Da
  • Monoisotopic mass260.012817 Da
  • ChemSpider ID15261091

More details:

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

O,S-Diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate [ACD/IUPAC Name]
O,S-Diethyl-S-[(ethylsulfanyl)methyl]phosphorodithioat [German] [ACD/IUPAC Name]
Phosphorodithioate de O,S-diéthyle et de S-[(éthylsulfanyl)méthyle] [French] [ACD/IUPAC Name]
Phosphorodithioic acid, O,S-diethyl S-[(ethylthio)methyl] ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 325.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 150.8±28.4 °C
Index of Refraction: 1.532
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.94
ACD/KOC (pH 5.5): 1250.41
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.94
ACD/KOC (pH 7.4): 1250.41
Polar Surface Area: 112 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 216.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000167 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):  250.7
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2474.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.357
      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):  0.0223 Pa (0.000167 mm Hg)
  Log Koa (Koawin est  ): 9.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  0.000558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00484 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.0428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.1276 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.1
      Log Koc:  2.213 

 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 = 1.028 (BCF = 10.68)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.052E+005  hours   (2.105E+004 days)
    Half-Life from Model Lake : 5.511E+006  hours   (2.296E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.028           1.3          1000       
   Water     22.2            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 646 hr

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