ChemSpider 2D Image | 3-Aminoisonicotinohydrazide | C6H8N4O

3-Aminoisonicotinohydrazide

  • Molecular FormulaC6H8N4O
  • Average mass152.154 Da
  • Monoisotopic mass152.069809 Da
  • ChemSpider ID411719

More details:

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

3-Amino-4-pyridinecarboxylic acid hydrazide
3-Aminoisonicotinohydrazid [German] [ACD/IUPAC Name]
3-Aminoisonicotinohydrazide [ACD/IUPAC Name]
3-Aminoisonicotinohydrazide [French] [ACD/IUPAC Name]
3-aminopyridine-4-carbohydrazide
4-Pyridinecarboxylic acid, 3-amino-, hydrazide [ACD/Index Name]
64189-08-8 [RN]
[64189-08-8] [RN]
3-Amino-4-pyridinecarboxylicacidhydrazide
3-Aminoisonicotinic acid hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS058522 [DBID]
AIDS-058522 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.652
    Molar Refractivity: 41.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: -0.78
    ACD/LogD (pH 5.5): -0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.83
    ACD/LogD (pH 7.4): -0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.34
    Polar Surface Area: 94 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 73.8±3.0 dyne/cm
    Molar Volume: 112.5±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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  2.21e+004
       log Kow used: -0.92 (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
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -15.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2868
   Biowin2 (Non-Linear Model)     :   0.0631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2800
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9130
 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):  0.00495 Pa (3.71E-005 mm Hg)
  Log Koa (Koawin est  ): 14.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000606 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1209 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.53
      Log Koc:  1.440 

 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+014  hours   (7.031E+012 days)
    Half-Life from Model Lake : 1.841E+015  hours   (7.67E+013 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       6.16e-011       10.6         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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