ChemSpider 2D Image | {[Bis(2-methyl-2-propanyl)phosphino]methyl}(dicyclohexyl)phosphine | C21H42P2

{[Bis(2-methyl-2-propanyl)phosphino]methyl}(dicyclohexyl)phosphine

  • Molecular FormulaC21H42P2
  • Average mass356.506 Da
  • Monoisotopic mass356.276184 Da
  • ChemSpider ID9203047

More details:

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

{[Bis(2-methyl-2-propanyl)phosphino]methyl}(dicyclohexyl)phosphin [German] [ACD/IUPAC Name]
{[Bis(2-methyl-2-propanyl)phosphino]methyl}(dicyclohexyl)phosphine [ACD/IUPAC Name]
{[Bis(2-méthyl-2-propanyl)phosphino]méthyl}(dicyclohexyl)phosphine [French] [ACD/IUPAC Name]
Phosphine, [[bis(1,1-dimethylethyl)phosphino]methyl]dicyclohexyl- [ACD/Index Name]
185537-55-7 [RN]

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

Density:
Boiling Point: 427.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 224.5±29.2 °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: 8.13
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 60213.40
ACD/KOC (pH 5.5): 91809.13
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 60213.40
ACD/KOC (pH 7.4): 91809.13
Polar Surface Area: 27 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) =  9.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  8.298e-005
       log Kow used: 9.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.17  (KowWin est)
  Log Kaw used:  -1.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2100
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9871  (months      )
   Biowin4 (Primary Survey Model) :   3.0265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0608
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4051
 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):  0.00499 Pa (3.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.0199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9382 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.039E+006
      Log Koc:  6.309 

 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 = 1.833 (BCF = 68.1)
       log Kow used: 9.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000447 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        4.4  hours
    Half-Life from Model Lake :      206.3  hours   (8.597 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.101           11.7         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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