ChemSpider 2D Image | O,O-Diethyl S-[2-(propylsulfanyl)ethyl] phosphorodithioate | C9H21O2PS3

O,O-Diethyl S-[2-(propylsulfanyl)ethyl] phosphorodithioate

  • Molecular FormulaC9H21O2PS3
  • Average mass288.431 Da
  • Monoisotopic mass288.044128 Da
  • ChemSpider ID172376

More details:

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

O,O-Diethyl S-[2-(propylsulfanyl)ethyl] phosphorodithioate [ACD/IUPAC Name]
O,O-Diethyl-S-[2-(propylsulfanyl)ethyl]phosphorodithioat [German] [ACD/IUPAC Name]
Phosphorodithioate de O,O-diéthyle et de S-[2-(propylsulfanyl)éthyle] [French] [ACD/IUPAC Name]
Phosphorodithioic acid, O,O-diethyl S-[2-(propylthio)ethyl] ester [ACD/Index Name]
3772-53-0 [RN]
4-01-00-02466 [Beilstein]
Phosphorodithioic acid, O,O-diethyl S-(2-(propylthio)ethyl) ester

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

BRN 1710137 [DBID]
MK 85 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 346.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 163.3±28.4 °C
Index of Refraction: 1.532
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 783.67
ACD/KOC (pH 5.5): 4104.13
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 783.67
ACD/KOC (pH 7.4): 4104.13
Polar Surface Area: 111 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 249.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000181  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.769
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6307 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 :   2.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -3.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9242
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8970  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3065
   Biowin6 (MITI Non-Linear Model):   0.1156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2803
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 8.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  4.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.00385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1171 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1510
      Log Koc:  3.179 

 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 = 2.649 (BCF = 445.3)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      359.4  hours   (14.98 days)
    Half-Life from Model Lake :       4063  hours   (169.3 days)

 Removal In Wastewater Treatment:
    Total removal:              48.03  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.49  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       0.0782          1.89         1000       
   Water     15.8            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  8.41            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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