ChemSpider 2D Image | O,O,O-Tributyl thiophosphate | C12H27O3PS

O,O,O-Tributyl thiophosphate

  • Molecular FormulaC12H27O3PS
  • Average mass282.380 Da
  • Monoisotopic mass282.141846 Da
  • ChemSpider ID85611

More details:

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

78-47-7 [RN]
O,O,O-Tributyl phosphorothioate [ACD/IUPAC Name]
O,O,O-Tributyl thiophosphate
O,O,O-Tributylphosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,O,O-tributyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O,O-tributyl ester [ACD/Index Name]
Tri-O-butyl phosphorothioate
12408-16-1 [RN]
Butyl phosphorothioate, ((BuO)3PS)
Butyl phosphorothioate, (BuO)3PS
More...

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

AIDS124026 [DBID]
AIDS-124026 [DBID]
NSC 6519 [DBID]
NSC6519 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 143.2±23.2 °C
Index of Refraction: 1.467
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1655.18
ACD/KOC (pH 5.5): 7008.84
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1655.18
ACD/KOC (pH 7.4): 7008.84
Polar Surface Area: 70 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 277.7±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000566  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2647
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42903 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 :   1.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.945E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -1.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2523
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6239  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7129  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4727
   Biowin6 (MITI Non-Linear Model):   0.3608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4051
 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):  0.0755 Pa (0.000566 mm Hg)
  Log Koa (Koawin est  ): 6.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-005 
       Octanol/air (Koa) model:  1.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  0.000123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.8399 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5135
      Log Koc:  3.711 

 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 = 2.599 (BCF = 397.5)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.00148 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.38  hours
    Half-Life from Model Lake :      166.9  hours   (6.953 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    86.36  percent
    Total to Air:                2.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           1.95         1000       
   Water     13.4            208          1000       
   Soil      55.7            416          1000       
   Sediment  30.6            1.87e+003    0          
     Persistence Time: 359 hr

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