ChemSpider 2D Image | (1E)-N-Hydroxy-2-{(Z)-[(1E)-1-(hydroxyimino)-2-methyl-2-propanyl]-NNO-azoxy}-2-methyl-1-propanimine | C8H16N4O3

(1E)-N-Hydroxy-2-{(Z)-[(1E)-1-(hydroxyimino)-2-methyl-2-propanyl]-NNO-azoxy}-2-methyl-1-propanimine

  • Molecular FormulaC8H16N4O3
  • Average mass216.238 Da
  • Monoisotopic mass216.122238 Da
  • ChemSpider ID7831789

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-Hydroxy-2-{(Z)-[(1E)-1-(hydroxyimino)-2-methyl-2-propanyl]-NNO-azoxy}-2-methyl-1-propanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-{(Z)-[(1E)-1-(hydroxyimino)-2-methyl-2-propanyl]-NNO-azoxy}-2-methyl-1-propanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-{(Z)-[(1E)-1-(hydroxyimino)-2-méthyl-2-propanyl]-NNO-azoxy}-2-méthyl-1-propanimine [French] [ACD/IUPAC Name]
(1E)-N-hydroxy-2-{(Z)-[(1E)-1-(hydroxyimino)-2-methylpropan-2-yl]-NNO-azoxy}-2-methylpropan-1-imine
Propanal, 2,2'-[(Z)-1-oxido-1,2-diazenediyl]bis[2-methyl-, dioxime, (1E,1'E)- [ACD/Index Name]
1,2-bis((E)-1-(hydroxyimino)-2-methylpropan-2-yl)-2-oxohydrazin-2-ium-1-ide
2-(2-Hydroxyimino-1,1-dimethyl-ethyl-NNO-azoxy)-2-methyl-propionaldehyde oxime
368434-79-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 378.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±6.0 kJ/mol
    Flash Point: 182.8±30.7 °C
    Index of Refraction: 1.509
    Molar Refractivity: 55.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 106 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 185.5±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) =  -3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-012 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):  1e+006
       log Kow used: -3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  724.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.65  (KowWin est)
  Log Kaw used:  -19.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2763
   Biowin2 (Non-Linear Model)     :   0.0287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0921
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9201
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 16.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  2.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4415 E-12 cm3/molecule-sec
      Half-Life =     1.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1529
      Log Koc:  3.184 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+018  hours   (7.491E+016 days)
    Half-Life from Model Lake : 1.961E+019  hours   (8.172E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.8e-009        47.2         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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