ChemSpider 2D Image | DAAF | C4H4N8O3

DAAF

  • Molecular FormulaC4H4N8O3
  • Average mass212.126 Da
  • Monoisotopic mass212.040634 Da
  • ChemSpider ID465137

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,5-Oxadiazol-3-amine, 4,4'-[(Z)-1-oxido-1,2-diazenediyl]bis- [ACD/Index Name]
4-[(Z)-(4-Amino-1,2,5-oxadiazol-3-yl)-NNO-azoxy]-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-[(Z)-(4-Amino-1,2,5-oxadiazol-3-yl)-NNO-azoxy]-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-[(Z)-(4-Amino-1,2,5-oxadiazol-3-yl)-NNO-azoxy]-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
78644-89-0 [RN]
DAAF
DAAFox
DAAOF
diaminoazoxyfurazan
(NZ)-4-amino-N-[(4-amino-1,2,5-oxadiazol-3-yl)imino]-1,2,5-oxadiazol-3-imine oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/001234 [DBID]
ZINC04014758 [DBID]

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

    Density: 2.7±0.1 g/cm3
    Boiling Point: 562.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.0±32.9 °C
    Index of Refraction: 2.141
    Molar Refractivity: 42.6±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.73
    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: 171 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 190.2±7.0 dyne/cm
    Molar Volume: 78.2±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) =  -4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-015  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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: -4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.64  (KowWin est)
  Log Kaw used:  -23.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1786
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2466
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1573
 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):  2.27E-010 Pa (1.7E-012 mm Hg)
  Log Koa (Koawin est  ): 18.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  5.83E+005 
   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 =   8.0000 E-12 cm3/molecule-sec
      Half-Life =     1.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.044 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: -4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.622E+021  hours   (1.509E+020 days)
    Half-Life from Model Lake : 3.951E+022  hours   (1.646E+021 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       2.81e-012       32.1         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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