ChemSpider 2D Image | 2112370 | C9H21O3PS3

2112370

  • Molecular FormulaC9H21O3PS3
  • Average mass304.430 Da
  • Monoisotopic mass304.039032 Da
  • ChemSpider ID23684

More details:






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

10548-10-4 [RN]
2112370
Dithiophosphate de O,O-diéthyle et de S-{[(2-méthyl-2-propanyl)sulfinyl]méthyle}
MFCD01863140
O,O-Diethyl S-{[(2-methyl-2-propanyl)sulfinyl]methyl} phosphorodithioate [ACD/IUPAC Name]
O,O-Diethyl-S-{[(2-methyl-2-propanyl)sulfinyl]methyl}dithiophosphat
O,O-Diethyl-S-{[(2-methyl-2-propanyl)sulfinyl]methyl}phosphorodithioat [German] [ACD/IUPAC Name]
Phosphorodithioate de O,O-diéthyle et de S-{[(2-méthyl-2-propanyl)sulfinyl]méthyle} [French] [ACD/IUPAC Name]
Phosphorodithioic acid, S-(((1,1-dimethylethyl)sulfinyl)methyl) O,O-diethyl ester
Phosphorodithioic acid, S-[[(1,1-dimethylethyl)sulfinyl]methyl] O,O-diethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:X3P0CD07N8 [DBID]
X3P0CD07N8 [DBID]
46044_RIEDEL [DBID]
UNII-X3P0CD07N8 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 194.1±28.4 °C
Index of Refraction: 1.550
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.81
ACD/KOC (pH 5.5): 477.50
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.81
ACD/KOC (pH 7.4): 477.50
Polar Surface Area: 122 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 245.4±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) =  2.10
    Log Kow (Exper. database match) =  2.21
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-005  (Modified Grain method)
    Subcooled liquid VP: 3.65E-005 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):  150
       log Kow used: 2.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1100 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1381.9 mg/L
    Wat Sol (Exper. database match) =  1100.00
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 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 :   1.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.133E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (exp database)
  Log Kaw used:  -8.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7326
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1791
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7090
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.00553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.4770 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.545 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.3
      Log Koc:  2.315 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (expkow database)

 Volatilization from Water:
    Henry LC:  1.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.804E+006  hours   (2.418E+005 days)
    Half-Life from Model Lake : 6.332E+007  hours   (2.638E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00156         0.852        1000       
   Water     19.8            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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