ChemSpider 2D Image | O,S,S-Trimethyl phosphorodithioate | C3H9O2PS2

O,S,S-Trimethyl phosphorodithioate

  • Molecular FormulaC3H9O2PS2
  • Average mass172.206 Da
  • Monoisotopic mass171.978149 Da
  • ChemSpider ID29165

More details:

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

22608-53-3 [RN]
bis(methylsulfanyl)phosphoryloxymethane
O,S,S-Trimethyl phosphorodithioate [ACD/IUPAC Name]
O,S,S-Trimethylphosphorodithioat [German] [ACD/IUPAC Name]
Phosphorodithioate de O,S,S-triméthyle [French] [ACD/IUPAC Name]
Phosphorodithioic acid, O,S,S-trimethyl ester [ACD/Index Name]
(methoxy(methylsulfanyl)phosphoryl)sulfanylmethane
2953-29-9 [RN]
METHYL PHOSPHORODITHIOATE
MFCD01705167
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1816766 [DBID]
CCRIS 5583 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 222.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 88.4±22.6 °C
Index of Refraction: 1.506
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.11
ACD/KOC (pH 5.5): 182.37
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.11
ACD/KOC (pH 7.4): 182.37
Polar Surface Area: 87 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 136.5±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0354  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.562e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8927e+005 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 :   7.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.135E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -5.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9795
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9724  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3558
   Biowin6 (MITI Non-Linear Model):   0.2215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1244
 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):  4.56 Pa (0.0342 mm Hg)
  Log Koa (Koawin est  ): 6.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-007 
       Octanol/air (Koa) model:  3.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-005 
       Mackay model           :  5.26E-005 
       Octanol/air (Koa) model:  3.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3640 E-12 cm3/molecule-sec
      Half-Life =     1.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.644
      Log Koc:  0.883 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+004  hours   (426.3 days)
    Half-Life from Model Lake : 1.117E+005  hours   (4655 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.07            26.8         1000       
   Water     40              360          1000       
   Soil      58.8            720          1000       
   Sediment  0.0766          3.24e+003    0          
     Persistence Time: 471 hr

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