ChemSpider 2D Image | Azopentanon-C | C12H20N4O2

Azopentanon-C

  • Molecular FormulaC12H20N4O2
  • Average mass252.313 Da
  • Monoisotopic mass252.158630 Da
  • ChemSpider ID121949

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-(E)-Diazene-1,2-diylbis(5-hydroxy-2-methylpentanenitrile)
2,2'-[(E)-1,2-Diazendiyl]bis(5-hydroxy-2-methylpentannitril) [German] [ACD/IUPAC Name]
2,2'-[(E)-1,2-Diazenediyl]bis(5-hydroxy-2-methylpentanenitrile) [ACD/IUPAC Name]
2,2'-[(E)-1,2-Diazènediyl]bis(5-hydroxy-2-méthylpentanenitrile) [French] [ACD/IUPAC Name]
4,4'-Azobis(4-cyano-1-pentanol)
4,4'-Azobis(4-cyanopentanol)
4693-47-4 [RN]
Azopentanon-C
Pentanenitrile, 2,2'-[(E)-1,2-diazenediyl]bis[5-hydroxy-2-methyl- [ACD/Index Name]
(E)-2,2'-(diazene-1,2-diyl)bis(5-hydroxy-2-methylpentanenitrile)
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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: 1.1±0.1 g/cm3
Boiling Point: 417.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±6.0 kJ/mol
Flash Point: 206.2±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 70.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.22
ACD/KOC (pH 5.5): 113.59
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.22
ACD/KOC (pH 7.4): 113.59
Polar Surface Area: 113 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 232.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-008 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):  48.7
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.326E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9492
   Biowin2 (Non-Linear Model)     :   0.3282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0722  (months      )
   Biowin4 (Primary Survey Model) :   3.2525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8138
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4299
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  2.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3085 E-12 cm3/molecule-sec
      Half-Life =     0.748 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.082 (BCF = 12.08)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+012  hours   (7.495E+010 days)
    Half-Life from Model Lake : 1.962E+013  hours   (8.177E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       1.58e-007       17.9         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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