ChemSpider 2D Image | TRIMETHYL THIOPHOSPHATE | C3H9O3PS

TRIMETHYL THIOPHOSPHATE

  • Molecular FormulaC3H9O3PS
  • Average mass156.141 Da
  • Monoisotopic mass156.001007 Da
  • ChemSpider ID8686

More details:

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

152-18-1 [RN]
O,O,O-Trimethyl phosphorothioate [ACD/IUPAC Name]
O,O,O-Trimethylphosphorothioat [German] [ACD/IUPAC Name]
O,O,O-Trimethylthiophosphat
Phosphorothioate de O,O,O-triméthyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O,O-trimethyl ester [ACD/Index Name]
TRIMETHYL THIOPHOSPHATE
(CH3O)3PS
5-phosphane
7900-HC
More...

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

AI3-51712 [DBID]
CCRIS 5569 [DBID]
HC 7900 [DBID]
SD 4741 [DBID]
ZINC02040945 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      liquid OU Chemical Safety Data (No longer updated) More details

    • Safety:

      22-23-36/37/38 Alfa Aesar 30395
      25-36/37/38 Alfa Aesar 30395
      26-28-36/37/39-45 Alfa Aesar 30395
      4-9-20-23-26-36/37/39-45-60 Alfa Aesar 30395
      6.1 Alfa Aesar 30395
      Danger Alfa Aesar 30395
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar 30395
      H330-H302-H315-H319-H335 Alfa Aesar 30395
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar 30395
      Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.2±0.1 g/cm3
Boiling Point: 131.3±23.0 °C at 760 mmHg
Vapour Pressure: 11.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 33.2±22.6 °C
Index of Refraction: 1.459
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.47
ACD/KOC (pH 5.5): 101.63
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.47
ACD/KOC (pH 7.4): 101.63
Polar Surface Area: 70 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 129.2±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7230
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16156 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 :   1.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.916E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -2.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9872
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0079  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4036
   Biowin6 (MITI Non-Linear Model):   0.3115
 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):  209 Pa (1.57 mm Hg)
  Log Koa (Koawin est  ): 3.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-008 
       Octanol/air (Koa) model:  7.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-007 
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  6.04E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3640 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.79
      Log Koc:  1.318 

 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 = 0.196 (BCF = 1.57)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.637  hours
    Half-Life from Model Lake :      188.1  hours   (7.837 days)

 Removal In Wastewater Treatment:
    Total removal:               7.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                5.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            3.68         1000       
   Water     46.1            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0959          3.24e+003    0          
     Persistence Time: 235 hr

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