ChemSpider 2D Image | Bis(2-methyl-2-propanyl)(1-pyrenyl)phosphine | C24H27P

Bis(2-methyl-2-propanyl)(1-pyrenyl)phosphine

  • Molecular FormulaC24H27P
  • Average mass346.445 Da
  • Monoisotopic mass346.185028 Da
  • ChemSpider ID9842104

More details:

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

Bis(2-methyl-2-propanyl)(1-pyrenyl)phosphin [German] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)(1-pyrenyl)phosphine [ACD/IUPAC Name]
Bis(2-méthyl-2-propanyl)(1-pyrényl)phosphine [French] [ACD/IUPAC Name]
Phosphine, bis(1,1-dimethylethyl)-1-pyrenyl- [ACD/Index Name]

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

Density:
Boiling Point: 483.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 261.2±26.4 °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: 7.98
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 214983.95
ACD/KOC (pH 5.5): 228303.16
ACD/LogD (pH 7.4): 7.32
ACD/BCF (pH 7.4): 214983.95
ACD/KOC (pH 7.4): 228303.16
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) =  8.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-009  (Modified Grain method)
    Subcooled liquid VP: 2.56E-007 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):  4.531e-005
       log Kow used: 8.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0183e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.389E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.25  (KowWin est)
  Log Kaw used:  -4.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4426
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2100  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3388  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1069
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1687
 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):  3.41E-005 Pa (2.56E-007 mm Hg)
  Log Koa (Koawin est  ): 13.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0879 
       Octanol/air (Koa) model:  3.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0037 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.793E+006
      Log Koc:  6.832 

 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 = 3.095 (BCF = 1244)
       log Kow used: 8.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3747  hours   (156.1 days)
    Half-Life from Model Lake : 4.103E+004  hours   (1710 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  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       0.017           5.03         1000       
   Water     0.724           4.32e+003    1000       
   Soil      41.8            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

Click to predict properties on the Chemicalize site


Advertisement