ChemSpider 2D Image | 2-Butyl-2-phenylhexanenitrile | C16H23N

2-Butyl-2-phenylhexanenitrile

  • Molecular FormulaC16H23N
  • Average mass229.361 Da
  • Monoisotopic mass229.183044 Da
  • ChemSpider ID206622

More details:

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

2-Butyl-2-phenylhexanenitrile [ACD/IUPAC Name]
2-Butyl-2-phénylhexanenitrile [French] [ACD/IUPAC Name]
2-Butyl-2-phenylhexannitril [German] [ACD/IUPAC Name]
3508-99-4 [RN]
Benzeneacetonitrile, α,α-dibutyl- [ACD/Index Name]

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

NSC39464 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 337.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 156.0±5.7 °C
Index of Refraction: 1.494
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3471.48
ACD/KOC (pH 5.5): 11909.54
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3471.48
ACD/KOC (pH 7.4): 11909.54
Polar Surface Area: 24 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 248.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000264 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):  0.4238
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.778E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -3.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1064
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0165  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5074
   Biowin6 (MITI Non-Linear Model):   0.4387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3958
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0352 Pa (0.000264 mm Hg)
  Log Koa (Koawin est  ): 8.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-005 
       Octanol/air (Koa) model:  6.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00307 
       Mackay model           :  0.00677 
       Octanol/air (Koa) model:  0.00482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5802 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.03E+004
      Log Koc:  4.308 

 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 = 3.443 (BCF = 2771)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       38.8  hours   (1.617 days)
    Half-Life from Model Lake :      550.3  hours   (22.93 days)

 Removal In Wastewater Treatment:
    Total removal:              86.60  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.76  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            20.4         1000       
   Water     13.5            360          1000       
   Soil      51.5            720          1000       
   Sediment  33.9            3.24e+003    0          
     Persistence Time: 675 hr

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