ChemSpider 2D Image | MFCD02076114 | C20H21N5O

MFCD02076114

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID4739961

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-[4-(2-methylpropyl)phenyl]-, 2-[(1E)-4-pyridinylmethylene]hydrazide [ACD/Index Name]
3-(4-Isobutylphenyl)-N'-[(E)-4-pyridinylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Isobutylphenyl)-N'-[(E)-4-pyridinylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Isobutylphényl)-N'-[(E)-4-pyridinylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(4-isobutylphenyl)-N'-[(E)-4-pyridinylmethylidene]-1H-pyrazole-5-carbohydrazide
3-(4-Isobutylphenyl)-N'-[(E)-pyridin-4-ylmethylene]-1H-pyrazole-5-carbohydrazide
MFCD02076114
3-(4-Isobutylphenyl)-N'-(4-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-[4-(2-methylpropyl)phenyl]-N'-[(E)-pyridin-4-ylmethylidene]-1H-pyrazole-5-carbohydrazide
3-[4-(2-methylpropyl)phenyl]-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 102.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.26
    ACD/KOC (pH 5.5): 869.68
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.65
    ACD/KOC (pH 7.4): 883.04
    Polar Surface Area: 83 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 288.0±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-013  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  169.9
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -14.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4822
   Biowin2 (Non-Linear Model)     :   0.0481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1424  (months      )
   Biowin4 (Primary Survey Model) :   3.2592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3963
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2046
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 17.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  1.66E+005 
   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 =  42.6753 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.008 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    :  1.464E+005
      Log Koc:  5.166 

 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 = 1.894 (BCF = 78.42)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+013  hours   (5.349E+011 days)
    Half-Life from Model Lake : 1.401E+014  hours   (5.836E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       4.15e-006       6.01         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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