ChemSpider 2D Image | 2-Nitroisonicotinohydrazide | C6H6N4O3

2-Nitroisonicotinohydrazide

  • Molecular FormulaC6H6N4O3
  • Average mass182.137 Da
  • Monoisotopic mass182.043991 Da
  • ChemSpider ID4587146

More details:

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

2-Nitro-4-pyridinecarboxylic acid hydrazide
2-Nitroisonicotinohydrazid [German] [ACD/IUPAC Name]
2-Nitroisonicotinohydrazide [ACD/IUPAC Name]
2-Nitroisonicotinohydrazide [French] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2-nitro-, hydrazide [ACD/Index Name]
58481-05-3 [RN]
2-NITROISONIAZID
2-Nitroisonicotinic acid hydrazide
2-NITROPYRIDINE-4-CARBOHYDRAZIDE
4-PYRIDINECARBOXYLIC ACID 2-NITRO-,HYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS070062 [DBID]
AIDS-070062 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.59
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.59
Polar Surface Area: 114 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 75.2±3.0 dyne/cm
Molar Volume: 122.0±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) =  -1.00
    Log Kow (Exper. database match) =  -0.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  4780
       log Kow used: -0.76 (expkow database)
       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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.765E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (exp database)
  Log Kaw used:  -14.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2012
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3991
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9768
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 13.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  21.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5422 E-12 cm3/molecule-sec
      Half-Life =     1.930 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 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: -0.76 (expkow database)

 Volatilization from Water:
    Henry LC:  4.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+013  hours   (6.888E+011 days)
    Half-Life from Model Lake : 1.803E+014  hours   (7.514E+012 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       7.07e-010       46.3         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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