ChemSpider 2D Image | 4-Amino-5-nitropyridazin-3-ol | C4H4N4O3

4-Amino-5-nitropyridazin-3-ol

  • Molecular FormulaC4H4N4O3
  • Average mass156.100 Da
  • Monoisotopic mass156.028336 Da
  • ChemSpider ID10559791

More details:

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

3(2H)-Pyridazinone, 4-amino-5-nitro- [ACD/Index Name]
4-Amino-5-nitro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-Amino-5-nitro-3(2H)-pyridazinone [ACD/IUPAC Name]
4-Amino-5-nitro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-Amino-5-nitropyridazin-3-ol
6381-47-1 [RN]
[6381-47-1] [RN]
4-(nitroamino)pyridazin-3-ol
4-amino-5-nitro-2,3-dihydropyridazin-3-one
4-amino-5-nitro-2H-pyridazin-3-one
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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: 2.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.799
    Molar Refractivity: 33.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.57
    ACD/LogD (pH 5.5): -1.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.29
    ACD/LogD (pH 7.4): -2.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 113.3±7.0 dyne/cm
    Molar Volume: 77.2±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-007  (Modified Grain method)
    Subcooled liquid VP: 7.83E-006 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):  9.585e+004
       log Kow used: -2.14 (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:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.850E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -11.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.8701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2935
   Biowin6 (MITI Non-Linear Model):   0.0836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0528
 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):  0.00104 Pa (7.83E-006 mm Hg)
  Log Koa (Koawin est  ): 9.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.000982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.094 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.0728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1900 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.867 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113750 E-17 cm3/molecule-sec
      Half-Life =    10.075 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.53
      Log Koc:  1.782 

 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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+010  hours   (6.88E+008 days)
    Half-Life from Model Lake : 1.801E+011  hours   (7.506E+009 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       1.18e-006       7.5          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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