ChemSpider 2D Image | 2,2'-[(E)-1,2-Diazenediyl]bis(2,4-dimethylpentanenitrile) | C14H24N4

2,2'-[(E)-1,2-Diazenediyl]bis(2,4-dimethylpentanenitrile)

  • Molecular FormulaC14H24N4
  • Average mass248.367 Da
  • Monoisotopic mass248.200104 Da
  • ChemSpider ID82654

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-[(E)-1,2-Diazenediyl]bis(2,4-dimethylpentanenitrile) [ACD/IUPAC Name]
2,2'-[(E)-1,2-Diazendiyl]bis(2,4-dimethylpentannitril) [German] [ACD/IUPAC Name]
2,2'-[(E)-1,2-Diazènediyl]bis(2,4-diméthylpentanenitrile) [French] [ACD/IUPAC Name]
2,2'-azobis(2,4-dimethylvaleronitrile)
Pentanenitrile, 2,2'-[(E)-1,2-diazenediyl]bis[2,4-dimethyl- [ACD/Index Name]
08/11/4419
116584-22-6 [RN]
131445-37-9 [RN]
1547296-70-7 [RN]
2 2'-AZOBIS[2 4-DIMETHYLVALERONITRILE]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:02830LWZ4X [DBID]
02830LWZ4X [DBID]
4419118 [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: 330.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.8±23.7 °C
    Index of Refraction: 1.489
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 398.48
    ACD/KOC (pH 5.5): 2529.16
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 398.48
    ACD/KOC (pH 7.4): 2529.16
    Polar Surface Area: 72 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 31.9±7.0 dyne/cm
    Molar Volume: 266.5±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  0.06939
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -7.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7609  (months      )
   Biowin4 (Primary Survey Model) :   2.9993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2059
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5895
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6022 E-12 cm3/molecule-sec
      Half-Life =     1.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1633
      Log Koc:  3.213 

 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 = 3.668 (BCF = 4657)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+006  hours   (5.646E+004 days)
    Half-Life from Model Lake : 1.478E+007  hours   (6.159E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.002           29.8         1000       
   Water     3.4             1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  39.8            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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