ChemSpider 2D Image | 2,2-Bis(isopropyl)propionitrile | C9H17N

2,2-Bis(isopropyl)propionitrile

  • Molecular FormulaC9H17N
  • Average mass139.238 Da
  • Monoisotopic mass139.136093 Da
  • ChemSpider ID82997

More details:

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

1Y1&x1&CN&Y1&1 [WLN]
2,2-Bis(isopropyl)propionitrile [ACD/IUPAC Name]
2,3-Dimethyl-2-(1-methylethyl)butanenitrile
259-882-2 [EINECS]
2-Isopropyl-2,3-dimethylbutanenitrile [ACD/IUPAC Name]
2-Isopropyl-2,3-diméthylbutanenitrile [French] [ACD/IUPAC Name]
2-Isopropyl-2,3-dimethylbutannitril [German] [ACD/IUPAC Name]
2-Isopropyl-2,3-dimethylbutyronitrile
55897-64-8 [RN]
Butanenitrile, 2,3-dimethyl-2-(1-methylethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 178.7±8.0 °C at 760 mmHg
    Vapour Pressure: 1.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.5±3.0 kJ/mol
    Flash Point: 47.1±6.9 °C
    Index of Refraction: 1.422
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.32
    ACD/KOC (pH 5.5): 730.69
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.32
    ACD/KOC (pH 7.4): 730.69
    Polar Surface Area: 24 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 26.4±3.0 dyne/cm
    Molar Volume: 171.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.892  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117.5
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  909.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -2.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8043
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3379
   Biowin6 (MITI Non-Linear Model):   0.2762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2277
 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):  108 Pa (0.811 mm Hg)
  Log Koa (Koawin est  ): 5.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-008 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-006 
       Mackay model           :  2.22E-006 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6088 E-12 cm3/molecule-sec
      Half-Life =     1.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.5
      Log Koc:  2.266 

 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 = 1.636 (BCF = 43.28)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000222 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.316  hours
    Half-Life from Model Lake :        146  hours   (6.085 days)

 Removal In Wastewater Treatment:
    Total removal:              14.81  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.52  percent
    Total to Air:                9.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            45.8         1000       
   Water     14.7            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.357           8.1e+003     0          
     Persistence Time: 817 hr

    Click to predict properties on the Chemicalize site


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