ChemSpider 2D Image | 2-(4-Isobutylphenyl)propionitrile | C13H17N

2-(4-Isobutylphenyl)propionitrile

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID97433

More details:

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

(±)-2-(4'-isobutylphenyl)propionitrile
2-(4-Isobutylphenyl)propanenitrile [ACD/IUPAC Name]
2-(4-Isobutylphényl)propanenitrile [French] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)propannitril [German] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)propionitrile
261-365-1 [EINECS]
58609-73-7 [RN]
Benzeneacetonitrile, α-methyl-4-(2-methylpropyl)- [ACD/Index Name]
Benzeneacetonitrile, α-methyl-4-(2-methylpropyl)-, (±)-
(±)-2-(4'-Isobutylphenyl)propionitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2443826 [DBID]
C04469 [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: 289.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 130.5±5.1 °C
    Index of Refraction: 1.506
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 481.18
    ACD/KOC (pH 5.5): 2894.67
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 481.18
    ACD/KOC (pH 7.4): 2894.67
    Polar Surface Area: 24 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 199.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00171  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  12.2
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.454E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -3.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0201
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.1120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0389
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 7.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  6.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.000484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2359 E-12 cm3/molecule-sec
      Half-Life =     1.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2671
      Log Koc:  3.427 

 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 = 2.324 (BCF = 210.8)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.22  hours   (4.009 days)
    Half-Life from Model Lake :       1164  hours   (48.52 days)

 Removal In Wastewater Treatment:
    Total removal:              27.27  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.63  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.832           25.1         1000       
   Water     16.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  3.33            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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