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

(E)-Azobis(isobutyronitrile)

  • Molecular FormulaC8H12N4
  • Average mass164.208 Da
  • Monoisotopic mass164.106201 Da
  • ChemSpider ID6299

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(E)-Azobis(isobutyronitrile)
1708400 [Beilstein]
2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
2,2'-Azobis(2-methylpropionitrile)
2,2'-(E)-Diazene-1,2-diylbis(2-methylpropanenitrile)
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]
2,2′-azobis(2-methylpropionitrile)
2,2′-azobis(isobutyronitrile)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ME 800 [DBID]
UG0800000 [DBID]
V 60 [DBID]
11630_FLUKA [DBID]
441090_ALDRICH [DBID]
AI3-28716 [DBID]
CCRIS 4287 [DBID]
Chkhz 57 [DBID]
HSDB 5220 [DBID]
NCGC00164241-01 [DBID]
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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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