O,O,O-Trimethylthiophosphat C3H9O3PS structure

C3H9O3PS structure
Molecular Formula C3H9O3PS
Average mass 156.141 Da
Density 1.2±0.1 g/cm3
Boiling Point 131.3±23.0 °C at 760 mmHg
Flash Point 33.2±22.6 °C
Molar Refractivity 35.3±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 39.6±3.0 dyne/cm
Molar Volume 129.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details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. Oxford University Chemical Safety Data (No longer updated) More details

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

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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