ChemSpider 2D Image | 1-tert-Butyl-5-methyl-1H-pyrazole-3-carbohydrazide | C9H16N4O

1-tert-Butyl-5-methyl-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC9H16N4O
  • Average mass196.249 Da
  • Monoisotopic mass196.132416 Da
  • ChemSpider ID2017371

More details:

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

1-(TERT-BUTYL)-5-METHYL-1H-PYRAZOLE-3-CARBOHYDRAZIDE
1H-Pyrazole-3-carboxylic acid, 1-(1,1-dimethylethyl)-5-methyl-, hydrazide [ACD/Index Name]
1-tert-Butyl-5-methyl-1H-pyrazole-3-carbohydrazide
306937-23-5 [RN]
5-Methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-Methyl-1-(2-methyl-2-propanyl)-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-Méthyl-1-(2-méthyl-2-propanyl)-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
1-(tert-butyl)-5-methylpyrazole-3-carbohydrazide
1-TERT-BUTYL-5-METHYLPYRAZOLE-3-CARBOHYDRAZIDE
MFCD02180901 [MDL number]

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

Maybridge1_008666 [DBID]
ZINC00128553 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.569
    Molar Refractivity: 54.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.81
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.86
    Polar Surface Area: 73 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 165.1±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    Subcooled liquid VP: 5.01E-005 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):  7831
       log Kow used: 0.90 (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 :   3.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.672E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -10.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5249
   Biowin2 (Non-Linear Model)     :   0.2841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1262
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2041
 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):  0.00668 Pa (5.01E-005 mm Hg)
  Log Koa (Koawin est  ): 11.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7513 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.08
      Log Koc:  1.839 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.35E+009  hours   (9.792E+007 days)
    Half-Life from Model Lake : 2.564E+010  hours   (1.068E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.67e-006       5.61         1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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