ChemSpider 2D Image | 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetohydrazide | C7H11N5O3

2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetohydrazide

  • Molecular FormulaC7H11N5O3
  • Average mass213.194 Da
  • Monoisotopic mass213.086182 Da
  • ChemSpider ID3831947

More details:

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

1H-Pyrazole-1-acetic acid, 3,5-dimethyl-4-nitro-, hydrazide [ACD/Index Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetohydrazid [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetohydrazide [ACD/IUPAC Name]
2-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)acétohydrazide [French] [ACD/IUPAC Name]
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetohydrazide
514800-91-0 [RN]
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid hy
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid hydrazide
(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YL)-ACETIC ACIDHYDRAZIDE
2-(3,5-dimethyl-4-nitropyrazolyl)acetohydrazide
More...

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

ZINC02170055 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 459.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.8±28.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 50.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): -0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.39
    ACD/LogD (pH 7.4): -0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.41
    Polar Surface Area: 119 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 67.9±7.0 dyne/cm
    Molar Volume: 134.7±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-007  (Modified Grain method)
    Subcooled liquid VP: 4.31E-006 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):  1149
       log Kow used: -0.22 (estimated)
       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 :   2.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.223E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -14.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4503
   Biowin2 (Non-Linear Model)     :   0.2021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0955
 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):  0.000575 Pa (4.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  15.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4725 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.33
      Log Koc:  1.921 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.562E+012  hours   (1.484E+011 days)
    Half-Life from Model Lake : 3.886E+013  hours   (1.619E+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       4.16e-009       6.04         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


    Advertisement