ChemSpider 2D Image | N'-(5-Methyl-4-nitro-1H-pyrazol-3-yl)benzohydrazide | C11H11N5O3

N'-(5-Methyl-4-nitro-1H-pyrazol-3-yl)benzohydrazide

  • Molecular FormulaC11H11N5O3
  • Average mass261.237 Da
  • Monoisotopic mass261.086182 Da
  • ChemSpider ID2646072

More details:

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

Benzoic acid, 2-(5-methyl-4-nitro-1H-pyrazol-3-yl)hydrazide [ACD/Index Name]
N'-(5-Methyl-4-nitro-1H-pyrazol-3-yl)benzohydrazid [German] [ACD/IUPAC Name]
N'-(5-Methyl-4-nitro-1H-pyrazol-3-yl)benzohydrazide [ACD/IUPAC Name]
N'-(5-Méthyl-4-nitro-1H-pyrazol-3-yl)benzohydrazide [French] [ACD/IUPAC Name]
353492-50-9 [RN]
Benzhydrazide, N2-(3-methyl-4-nitro-5-pyrazolyl)-
Benzoic acid N'-(5-methyl-4-nitro-2H-pyrazol-3-yl)-hydrazide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N`-(3-METHYL-4-NITRO-1H-PYRAZOL-5-YL)BENZOHYDRAZIDE
N`-(5-METHYL-4-NITRO-2H-PYRAZOL-3-YL)BENZOHYDRAZIDE

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

ZINC03833271 [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: 448.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.0±28.7 °C
Index of Refraction: 1.700
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.20
ACD/KOC (pH 5.5): 277.65
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.18
ACD/KOC (pH 7.4): 277.41
Polar Surface Area: 116 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 176.8±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1023
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.351E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -15.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5009
   Biowin2 (Non-Linear Model)     :   0.3029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5431
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0087
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  4.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4135 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.6
      Log Koc:  1.884 

 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 = 0.122 (BCF = 1.324)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.226E+013  hours   (2.594E+012 days)
    Half-Life from Model Lake : 6.792E+014  hours   (2.83E+013 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       1.24e-008       5.91         1000       
   Water     39.8            900          1000       
   Soil      60.1            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


Advertisement