ChemSpider 2D Image | XPhos | C33H49P

XPhos

  • Molecular FormulaC33H49P
  • Average mass476.716 Da
  • Monoisotopic mass476.357178 Da
  • ChemSpider ID9330902

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2-Dicyclohexylphosphino-2′,4′,6′-triisopropylbiphenyl
564483-18-7 [RN]
Dicyclohexyl(2',4',6'-triisopropyl-2-biphenylyl)phosphin [German] [ACD/IUPAC Name]
Dicyclohexyl(2',4',6'-triisopropyl-2-biphenylyl)phosphine [ACD/IUPAC Name]
Dicyclohexyl(2',4',6'-triisopropyl-2-biphénylyl)phosphine [French] [ACD/IUPAC Name]
Dicyclohexyl(2',4',6'-triisopropylbiphenyl-2-yl)phosphine
dicyclohexyl[2',4',6'-tri(propan-2-yl)biphenyl-2-yl]phosphane
Dicyclohexyl[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]phosphine
L6TJ APR BR BY1&1 DY1&1 FY1&1&&- AL6TJ [WLN]
Phosphine, dicyclohexyl[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

638064_ALDRICH [DBID]
685151_ALDRICH [DBID]

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

Density:
Boiling Point: 569.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 317.7±36.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 12.46
ACD/LogD (pH 5.5): 10.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
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) =  13.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-009 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):  4.793e-009
       log Kow used: 13.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7673e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.26  (KowWin est)
  Log Kaw used:  -2.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.1161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9211  (months      )
   Biowin4 (Primary Survey Model) :   2.9543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4615
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5793
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  1.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8127 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.152E+009
      Log Koc:  9.333 

 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: 13.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.08  hours
    Half-Life from Model Lake :      423.9  hours   (17.66 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0392          5.26         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.95e+003 hr




                    

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