ChemSpider 2D Image | 1-(4-Methylbenzyl)-4-nitro-1H-pyrazole-3-carbohydrazide | C12H13N5O3

1-(4-Methylbenzyl)-4-nitro-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC12H13N5O3
  • Average mass275.263 Da
  • Monoisotopic mass275.101837 Da
  • ChemSpider ID4253418

More details:

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

1-(4-Methylbenzyl)-4-nitro-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
1-(4-Methylbenzyl)-4-nitro-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
1-(4-Méthylbenzyl)-4-nitro-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
1-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carbohydrazide
1-[(4-methylphenyl)methyl]-4-nitropyrazole-3-carbohydrazide
1H-Pyrazole-3-carboxylic acid, 1-[(4-methylphenyl)methyl]-4-nitro-, hydrazide [ACD/Index Name]
514800-86-3 [RN]
1-(4-Methyl-benzyl)-4-nitro-1H-pyrazole-3-carboxylic acid hydrazide
4-nitro-1-(4-methylbenzyl)-1H-pyrazole-3-carbohydrazide
AC1NNTG4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40605919 [DBID]
ZINC00370416 [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: 1.682
    Molar Refractivity: 71.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.42
    ACD/KOC (pH 5.5): 44.69
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.42
    ACD/KOC (pH 7.4): 44.68
    Polar Surface Area: 119 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 64.9±7.0 dyne/cm
    Molar Volume: 187.6±7.0 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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-010  (Modified Grain method)
    Subcooled liquid VP: 6.84E-008 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):  863.1
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4445e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -14.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3661
   Biowin2 (Non-Linear Model)     :   0.0556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  9.12E-006 Pa (6.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  1.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6390 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  761.9
      Log Koc:  2.882 

 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 = 0.117 (BCF = 1.308)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+013  hours   (8.521E+011 days)
    Half-Life from Model Lake : 2.231E+014  hours   (9.296E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.13e-008       16.4         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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