ChemSpider 2D Image | (E)-Azobis(isobutyronitrile) | C8H12N4


  • Molecular FormulaC8H12N4
  • Average mass164.208 Da
  • Monoisotopic mass164.106201 Da
  • ChemSpider ID6299
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

2,2'-[(E)-1,2-Diazendiyl]bis(2-methylpropannitril) [German] [ACD/IUPAC Name]
2,2'-[(E)-1,2-Diazenediyl]bis(2-methylpropanenitrile) [ACD/IUPAC Name]
2,2'-[(E)-1,2-Diazènediyl]bis(2-méthylpropanenitrile) [French] [ACD/IUPAC Name]

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

ME 800 [DBID]
UG0800000 [DBID]
V 60 [DBID]
11630_FLUKA [DBID]
AI3-28716 [DBID]
Chkhz 57 [DBID]
HSDB 5220 [DBID]
NCGC00164241-01 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 236.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 96.6±23.2 °C
    Index of Refraction: 1.491
    Molar Refractivity: 49.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.29
    ACD/KOC (pH 5.5): 209.67
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.29
    ACD/KOC (pH 7.4): 209.67
    Polar Surface Area: 72 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 34.9±7.0 dyne/cm
    Molar Volume: 171.5±7.0 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) =  2.87
        Log Kow (Exper. database match) =  1.10
           Exper. Ref:  Revised OECD HPV Form 1 (1997)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  273.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  43.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0014  (Modified Grain method)
        MP  (exp database):  101.5 deg C
        VP  (exp database):  6.70E-03 mm Hg at 25 deg C
        Subcooled liquid VP: 0.0383 mm Hg (25 deg C, exp database VP )
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1512
           log Kow used: 1.10 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  350 mg/L (25 deg C)
            Exper. Ref:  Revised OECD HPV Form 1 (1997)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2653.7 mg/L
        Wat Sol (Exper. database match) =  350.00
           Exper. Ref:  Revised OECD HPV Form 1 (1997)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-010  atm-m3/mole
       Group Method:   Incomplete
       Exper Database: 4.14E-06  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.001E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.10  (exp database)
      Log Kaw used:  -3.771  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  4.871
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6737
       Biowin2 (Non-Linear Model)     :   0.1543
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9469  (months      )
       Biowin4 (Primary Survey Model) :   3.1207  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4579
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1507
     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):  5.11 Pa (0.0383 mm Hg)
      Log Koa (Koawin est  ): 4.871
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.87E-007 
           Octanol/air (Koa) model:  1.82E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.12E-005 
           Mackay model           :  4.7E-005 
           Octanol/air (Koa) model:  1.46E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.6691 E-12 cm3/molecule-sec
          Half-Life =    15.985 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.41E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  50.9
          Log Koc:  1.707 
     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 = 0.147 (BCF = 1.403)
           log Kow used: 1.10 (expkow database)
     Volatilization from Water:
        Henry LC:  4.14E-006 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      182.5  hours   (7.605 days)
        Half-Life from Model Lake :       2099  hours   (87.45 days)
     Removal In Wastewater Treatment:
        Total removal:               2.13  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  percent
        Total to Air:                0.23  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       4.11            384          1000       
       Water     48.6            1.44e+003    1000       
       Soil      47.2            2.88e+003    1000       
       Sediment  0.107           1.3e+004     0          
         Persistence Time: 758 hr

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