ChemSpider 2D Image | trioctylphosphane oxide | C24H51OP

trioctylphosphane oxide

  • Molecular FormulaC24H51OP
  • Average mass386.635 Da
  • Monoisotopic mass386.367737 Da
  • ChemSpider ID59020

More details:






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

Oxyde de trioctylphosphine [French] [ACD/IUPAC Name]
Phosphorane, trioctyl-, oxide [ACD/Index Name]
tri-n-octylphosphine oxide
trioctylphosphane oxide
Trioctylphosphine oxide [ACD/IUPAC Name]
Trioctylphosphinoxid [German] [ACD/IUPAC Name]
[78-50-2]
129406-23-1 [RN]
1-dioctylphosphoryloctane
201-121-3 [EINECS]
More...

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

00676_FLUKA [DBID]
223301_SIAL [DBID]
346187_ALDRICH [DBID]
92848_FLUKA [DBID]
NSC41937 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 408.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 259.8±21.5 °C
Index of Refraction: 1.448
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 9.40
ACD/LogD (pH 5.5): 9.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6097803.50
ACD/LogD (pH 7.4): 9.94
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6097803.50
Polar Surface Area: 27 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 448.8±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) =  9.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-006 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):  1.712e-005
       log Kow used: 9.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00074154 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.76  (KowWin est)
  Log Kaw used:  -0.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8888
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2397  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0971  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6008
   Biowin6 (MITI Non-Linear Model):   0.6086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1900
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5905 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.662E+005
      Log Koc:  5.669 

 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: 9.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.102  hours
    Half-Life from Model Lake :      187.8  hours   (7.826 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.263           8.98         1000       
   Water     3.65            360          1000       
   Soil      29.7            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.29e+003 hr




                    

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