ChemSpider 2D Image | 3-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-2-methylpropanehydrazide | C9H15N5O3

3-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-2-methylpropanehydrazide

  • Molecular FormulaC9H15N5O3
  • Average mass241.247 Da
  • Monoisotopic mass241.117493 Da
  • ChemSpider ID4926546

More details:






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

1H-Pyrazole-1-propanoic acid, α,3,5-trimethyl-4-nitro-, hydrazide [ACD/Index Name]
3-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-2-methylpropanehydrazide [ACD/IUPAC Name]
3-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)-2-méthylpropanehydrazide [French] [ACD/IUPAC Name]
3-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-2-methylpropanhydrazid [German] [ACD/IUPAC Name]
3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-2-methylpropanohydrazide
3-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-2-methyl-pro
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanehydrazide
3-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-2-methyl-propionic acid hydrazide
3-(3,5-dimethyl-4-nitropyrazolyl)-2-methylpropanohydrazide
959271-76-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 59.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.27
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.38
Polar Surface Area: 119 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 166.1±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  460.4
       log Kow used: 0.07 (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 :   4.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -13.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4370
   Biowin2 (Non-Linear Model)     :   0.1454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4841
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3410
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7346 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.1
      Log Koc:  2.405 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+012  hours   (8.958E+010 days)
    Half-Life from Model Lake : 2.345E+013  hours   (9.772E+011 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       9.53e-009       5.38         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr




                    

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