ChemSpider 2D Image | Phosphorin, 4-tert-butyl-2,6-diphenyl- | C21H21P

Phosphorin, 4-tert-butyl-2,6-diphenyl-

  • Molecular FormulaC21H21P
  • Average mass304.365 Da
  • Monoisotopic mass304.138092 Da
  • ChemSpider ID543624

More details:

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

4-(2-Methyl-2-propanyl)-2,6-diphenylphosphinin [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-2,6-diphenylphosphinine [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-2,6-diphénylphosphinine [French] [ACD/IUPAC Name]
Phosphorin, 4-(1,1-dimethylethyl)-2,6-diphenyl- [ACD/Index Name]
Phosphorin, 4-tert-butyl-2,6-diphenyl-
17420-26-7 [RN]
4-(1,1-Dimethylethyl)-2,6-diphenylphosphorin
4-tert-Butyl-2,6-diphenylphosphinine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-005 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):  0.001212
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  -1.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6749
   Biowin2 (Non-Linear Model)     :   0.6368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0300
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4018
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 10.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.6308 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.883 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.685E+006
      Log Koc:  6.227 

 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 = 3.203 (BCF = 1595)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000295 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.243  hours
    Half-Life from Model Lake :      203.5  hours   (8.478 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  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       0.0111          0.718        1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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