ChemSpider 2D Image | Diphenyl-1-pyrenylphosphine | C28H19P

Diphenyl-1-pyrenylphosphine

  • Molecular FormulaC28H19P
  • Average mass386.424 Da
  • Monoisotopic mass386.122437 Da
  • ChemSpider ID115544

More details:






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

110231-30-6 [RN]
Diphenyl(1-pyrenyl)phosphin [German] [ACD/IUPAC Name]
Diphenyl(1-pyrenyl)phosphine [ACD/IUPAC Name]
Diphényl(1-pyrényl)phosphine [French] [ACD/IUPAC Name]
Diphenyl(pyren-1-yl)phosphine
Diphenyl-1-pyrenylphosphine
Phosphine, diphenyl-1-pyrenyl- [ACD/Index Name]
[110231-30-6]
DIPHENYL(PYREN-1-YL)PHOSPHANE
diphenyl-pyren-1-yl-phosphane
More...

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

Density:
Boiling Point: 551.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 305.8±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 7.81
ACD/BCF (pH 5.5): 504538.94
ACD/KOC (pH 5.5): 420439.47
ACD/LogD (pH 7.4): 7.81
ACD/BCF (pH 7.4): 504538.94
ACD/KOC (pH 7.4): 420439.47
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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-012  (Modified Grain method)
    Subcooled liquid VP: 8.03E-010 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):  4.583e-005
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9382e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.138E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -8.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1625
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5977  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2814
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5407
 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):  1.07E-007 Pa (8.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8997 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.903E+008
      Log Koc:  8.280 

 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 = 3.493 (BCF = 3115)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.307E+007  hours   (1.378E+006 days)
    Half-Life from Model Lake : 3.608E+008  hours   (1.503E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0124          4.76         1000       
   Water     0.697           4.32e+003    1000       
   Soil      44.4            8.64e+003    1000       
   Sediment  54.8            3.89e+004    0          
     Persistence Time: 1.19e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement