ChemSpider 2D Image | MFCD01915770 | C21H22N4O2

MFCD01915770

  • Molecular FormulaC21H22N4O2
  • Average mass362.425 Da
  • Monoisotopic mass362.174286 Da
  • ChemSpider ID4568508

  • 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-(3-ethoxyphenyl)-, 2-[(1E)-1-(4-methylphenyl)ethylidene]hydrazide [ACD/Index Name]
3-(3-Ethoxyphenyl)-N'-[(1E)-1-(4-methylphenyl)ethyliden]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(3-Ethoxyphenyl)-N'-[(1E)-1-(4-methylphenyl)ethylidene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(3-Éthoxyphényl)-N'-[(1E)-1-(4-méthylphényl)éthylidène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
302917-95-9 [RN]
MFCD01915770
1285532-47-9 [RN]
3-(3-ETHOXYPHENYL)N'-(1-(4-METHYLPHENYL)ETHYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-(3-Ethoxyphenyl)-N'-(1-(p-tolyl)ethylidene)-1H-pyrazole-5-carbohydrazide
3-(3-ethoxyphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
More...

    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: 1.609
    Molar Refractivity: 105.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 475.32
    ACD/KOC (pH 5.5): 2869.32
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 472.70
    ACD/KOC (pH 7.4): 2853.55
    Polar Surface Area: 79 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 305.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-013  (Modified Grain method)
    Subcooled liquid VP: 8.15E-011 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):  0.3484
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.134E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -12.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7616
   Biowin2 (Non-Linear Model)     :   0.6654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0052
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3497
 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):  1.09E-008 Pa (8.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  276 
       Octanol/air (Koa) model:  1.61E+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 =  81.8020 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.569 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    :  5.768E+004
      Log Koc:  4.761 

 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 = 3.064 (BCF = 1159)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.857E+011  hours   (1.607E+010 days)
    Half-Life from Model Lake : 4.207E+012  hours   (1.753E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000349        3.14         1000       
   Water     8.66            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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