ChemSpider 2D Image | Butyl[bis(2-methyl-2-propanyl)]phosphine | C12H27P

Butyl[bis(2-methyl-2-propanyl)]phosphine

  • Molecular FormulaC12H27P
  • Average mass202.316 Da
  • Monoisotopic mass202.185043 Da
  • ChemSpider ID10452451

More details:






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

Butyl[bis(2-methyl-2-propanyl)]phosphin [German] [ACD/IUPAC Name]
Butyl[bis(2-methyl-2-propanyl)]phosphine [ACD/IUPAC Name]
Butyl[bis(2-méthyl-2-propanyl)]phosphine [French] [ACD/IUPAC Name]
Phosphine, butylbis(1,1-dimethylethyl)- [ACD/Index Name]
29949-72-2 [RN]
Di-t-butyl(n-butyl)phosphine
glucoside, Raspberryketone

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

Density:
Boiling Point: 238.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 100.4±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1009.41
ACD/KOC (pH 5.5): 4919.38
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1009.41
ACD/KOC (pH 7.4): 4919.38
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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.359  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7474
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -0.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3918
   Biowin2 (Non-Linear Model)     :   0.1874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3966
   Biowin6 (MITI Non-Linear Model):   0.2511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6291
 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):  43.9 Pa (0.329 mm Hg)
  Log Koa (Koawin est  ): 5.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-008 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.47E-006 
       Mackay model           :  5.47E-006 
       Octanol/air (Koa) model:  1.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8816 E-12 cm3/molecule-sec
      Half-Life =     2.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4471
      Log Koc:  3.650 

 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 = 3.588 (BCF = 3871)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.5  hours
    Half-Life from Model Lake :      135.6  hours   (5.651 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    74.32  percent
    Total to Air:               19.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            52.6         1000       
   Water     5.06            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  36.9            8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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