ChemSpider 2D Image | N'-{6-[(5-Methylpyridin-2-yl)amino]-5-nitropyrimidin-4-yl}isonicotinohydrazide | C16H14N8O3

N'-{6-[(5-Methylpyridin-2-yl)amino]-5-nitropyrimidin-4-yl}isonicotinohydrazide

  • Molecular FormulaC16H14N8O3
  • Average mass366.334 Da
  • Monoisotopic mass366.118896 Da
  • ChemSpider ID12063731

More details:

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

4-Pyridinecarboxylic acid, 2-[6-[(5-methyl-2-pyridinyl)amino]-5-nitro-4-pyrimidinyl]hydrazide [ACD/Index Name]
N'-[(4Z)-6-[(5-Methyl-2-pyridinyl)amino]-5-nitro-4(1H)-pyrimidinyliden]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(4Z)-6-[(5-Methyl-2-pyridinyl)amino]-5-nitro-4(1H)-pyrimidinylidene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(4Z)-6-[(5-Méthyl-2-pyridinyl)amino]-5-nitro-4(1H)-pyrimidinylidène]isonicotinohydrazide [French] [ACD/IUPAC Name]
N'-{6-[(5-Methylpyridin-2-yl)amino]-5-nitropyrimidin-4-yl}isonicotinohydrazide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 555.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.7±30.1 °C
Index of Refraction: 1.731
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.42
ACD/KOC (pH 5.5): 558.78
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.14
ACD/KOC (pH 7.4): 555.57
Polar Surface Area: 151 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 83.4±3.0 dyne/cm
Molar Volume: 244.2±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-013  (Modified Grain method)
    Subcooled liquid VP: 9.93E-011 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):  183.4
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6845.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.648E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -22.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2201
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5819  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0558
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4911
 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):  1.32E-008 Pa (9.93E-011 mm Hg)
  Log Koa (Koawin est  ): 22.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  4.32E+009 
   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 =  40.1182 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 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    :  9642
      Log Koc:  3.984 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.837E+020  hours   (2.432E+019 days)
    Half-Life from Model Lake : 6.367E+021  hours   (2.653E+020 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       2.68e-013       6.4          1000       
   Water     52.9            4.32e+003    1000       
   Soil      47              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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