ChemSpider 2D Image | N'-[6-(2-tert-Butylhydrazino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide | C15H18N8O5

N'-[6-(2-tert-Butylhydrazino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide

  • Molecular FormulaC15H18N8O5
  • Average mass390.354 Da
  • Monoisotopic mass390.140015 Da
  • ChemSpider ID12062866

More details:






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

Benzoic acid, 4-nitro-, 2-[6-[2-(1,1-dimethylethyl)hydrazinyl]-5-nitro-4-pyrimidinyl]hydrazide [ACD/Index Name]
N'-[(4Z)-6-[2-(2-Methyl-2-propanyl)hydrazino]-5-nitro-4(1H)-pyrimidinyliden]-4-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(4Z)-6-[2-(2-Methyl-2-propanyl)hydrazino]-5-nitro-4(1H)-pyrimidinylidene]-4-nitrobenzohydrazide [ACD/IUPAC Name]
N'-[(4Z)-6-[2-(2-Méthyl-2-propanyl)hydrazino]-5-nitro-4(1H)-pyrimidinylidène]-4-nitrobenzohydrazide [French] [ACD/IUPAC Name]
N'-[6-(2-tert-Butylhydrazino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 463.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.0±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 244.57
ACD/KOC (pH 5.5): 1780.53
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 242.04
ACD/KOC (pH 7.4): 1762.11
Polar Surface Area: 183 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 265.1±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-013  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  212.6
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2228e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.687E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -20.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2323
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7852  (months      )
   Biowin4 (Primary Survey Model) :   2.9143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6421
 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):  9.47E-009 Pa (7.1E-011 mm Hg)
  Log Koa (Koawin est  ): 21.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  317 
       Octanol/air (Koa) model:  1.04E+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 =  69.2111 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.854 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    :  1775
      Log Koc:  3.249 

 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 = 0.398 (BCF = 2.502)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.415E+018  hours   (3.09E+017 days)
    Half-Life from Model Lake : 8.089E+019  hours   (3.371E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.25e-011       3.71         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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