ChemSpider 2D Image | Tri-2-octanylphosphine oxide | C24H51OP

Tri-2-octanylphosphine oxide

  • Molecular FormulaC24H51OP
  • Average mass386.635 Da
  • Monoisotopic mass386.367737 Da
  • ChemSpider ID186021

More details:

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

Oxyde de tri-2-octanylphosphine [French] [ACD/IUPAC Name]
Phosphorane, tris(1-methylheptyl)-, oxide [ACD/Index Name]
Tri-2-octanylphosphine oxide [ACD/IUPAC Name]
Tri-2-octanylphosphinoxid [German] [ACD/IUPAC Name]
33446-90-1 [RN]
38228-64-7 [RN]
Phosphine oxide, tris(1-methylheptyl)-
TRIOCTAN-2-YLPHOSPHANE OXIDE
Tris(1-methylheptyl)phosphine oxide
Tris-sec-octylphosphine oxide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 494.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 253.1±20.1 °C
Index of Refraction: 1.446
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.85
ACD/LogD (pH 5.5): 9.16
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2290870.75
ACD/LogD (pH 7.4): 9.16
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2290870.75
Polar Surface Area: 27 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 450.0±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) =  9.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  2.641e-005
       log Kow used: 9.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034904 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]:  2.504E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.54  (KowWin est)
  Log Kaw used:  -0.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.849
      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)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7022
 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):  0.000628 Pa (4.71E-006 mm Hg)
  Log Koa (Koawin est  ): 9.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  0.00173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5653 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.485E+005
      Log Koc:  5.542 

 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: 9.54 (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:    93.25  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       0.288           8.99         1000       
   Water     3.7             360          1000       
   Soil      28.7            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

Click to predict properties on the Chemicalize site


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