ChemSpider 2D Image | 5-Methyl-N'-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-1H-pyrazole-3-carbohydrazide | C17H22N4O3

5-Methyl-N'-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC17H22N4O3
  • Average mass330.382 Da
  • Monoisotopic mass330.169189 Da
  • ChemSpider ID2568998

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-methyl-, 2-[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
5-Methyl-N'-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-Methyl-N'-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-Méthyl-N'-{2-[4-(2-méthyl-2-propanyl)phénoxy]acétyl}-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
1H-pyrazole-5-carboxylic acid, 3-methyl-, 2-[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]hydrazide
2-(4-TERT-BUTYLPHENOXY)-N`-(3-METHYL-1H-PYRAZOLE-5-CARBONYL)ACETOHYDRAZIDE
2-(4-TERT-BUTYLPHENOXY)-N`-(5-METHYL-2H-PYRAZOLE-3-CARBONYL)ACETOHYDRAZIDE
2-[4-(tert-butyl)phenoxy]-N-[(3-methylpyrazol-5-yl)carbonylamino]acetamide
5-Methyl-2H-pyrazole-3-carboxylic acid N'-[2-(4-tert-butyl-phenoxy)-acetyl]-hydrazide
944783-53-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 633.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.9±31.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.15
    ACD/KOC (pH 5.5): 207.94
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.09
    ACD/KOC (pH 7.4): 206.85
    Polar Surface Area: 96 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 275.1±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-010 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):  52.04
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -12.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5929
   Biowin2 (Non-Linear Model)     :   0.3588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   3.2262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2477
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3818
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3220 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.7
      Log Koc:  2.988 

 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 = 1.278 (BCF = 18.95)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+011  hours   (1.561E+010 days)
    Half-Life from Model Lake : 4.088E+012  hours   (1.703E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000239        3.16         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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