ChemSpider 2D Image | 3-Amino-4-pyridazinecarboxylic acid | C5H5N3O2

3-Amino-4-pyridazinecarboxylic acid

  • Molecular FormulaC5H5N3O2
  • Average mass139.112 Da
  • Monoisotopic mass139.038177 Da
  • ChemSpider ID4915301

More details:

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

21141-03-7 [RN]
3-Amino-4-pyridazincarbonsäure [German] [ACD/IUPAC Name]
3-Amino-4-pyridazinecarboxylic acid [ACD/IUPAC Name]
3-aminopyridazine-4-carboxylic acid
4-Pyridazinecarboxylic acid, 3-amino- [ACD/Index Name]
Acide 3-amino-4-pyridazinecarboxylique [French] [ACD/IUPAC Name]
MFCD01318258 [MDL number]
[21141-03-7] [RN]
20865-29-6 [RN]
3-amino-4-pyridazinecarboxylate
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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: 1.5±0.1 g/cm3
    Boiling Point: 470.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 238.3±24.6 °C
    Index of Refraction: 1.663
    Molar Refractivity: 33.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): -1.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 95.5±3.0 dyne/cm
    Molar Volume: 90.7±3.0 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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-006  (Modified Grain method)
    Subcooled liquid VP: 7.34E-005 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):  6.092e+004
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -12.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6244
   Biowin2 (Non-Linear Model)     :   0.8247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5340
   Biowin6 (MITI Non-Linear Model):   0.4921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6330
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00979 Pa (7.34E-005 mm Hg)
  Log Koa (Koawin est  ): 12.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2216 E-12 cm3/molecule-sec
      Half-Life =     2.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.385E+010  hours   (1.41E+009 days)
    Half-Life from Model Lake : 3.693E+011  hours   (1.539E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.83e-007       49.2         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


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