ChemSpider 2D Image | tribenzylphosphane | C21H21P

tribenzylphosphane

  • Molecular FormulaC21H21P
  • Average mass304.365 Da
  • Monoisotopic mass304.138092 Da
  • ChemSpider ID74097

More details:

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

231-608-6 [EINECS]
7650-89-7 [RN]
MFCD00014439 [MDL number]
Phosphine, tribenzyl-
Phosphine, tris(phenylmethyl)- [ACD/Index Name]
Phosphine,tris(phenylmethyl)-
Tribenzyl phosphine
tribenzylphosphane
Tribenzylphosphin [German] [ACD/IUPAC Name]
Tribenzylphosphine [ACD/IUPAC Name]
More...

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

650179 [DBID]
336947_ALDRICH [DBID]
90680_FLUKA [DBID]

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

Density:
Boiling Point: 454.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 242.5±34.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10063.76
ACD/KOC (pH 5.5): 25513.23
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10063.76
ACD/KOC (pH 7.4): 25513.23
Polar Surface Area: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  0.03292
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.562E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -4.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9869
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2372
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0372
 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):  0.000651 Pa (4.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.0262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3372 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+006
      Log Koc:  6.419 

 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 = 4.301 (BCF = 1.998e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1442  hours   (60.1 days)
    Half-Life from Model Lake : 1.588E+004  hours   (661.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.64  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       0.173           14.8         1000       
   Water     2.61            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  64.7            8.1e+003     0          
     Persistence Time: 2.96e+003 hr

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