ChemSpider 2D Image | MFCD02050314 | C20H20N4O2

MFCD02050314

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID7838997

  • 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-ethylphenyl)-, 2-[(1E)-(4-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(4-Ethylphenyl)-N'-[(E)-(4-methoxyphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Ethylphenyl)-N'-[(E)-(4-methoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Éthylphényl)-N'-[(E)-(4-méthoxyphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(4-ethylphenyl)-N'-[(E)-(4-methoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
MFCD02050314
(E)-3-(4-ethylphenyl)-N'-(4-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
1285578-41-7 [RN]
3-(4-Ethylphenyl)-N'-(4-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-ethylphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01859398 [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: 1.615
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.55
    ACD/KOC (pH 5.5): 1574.69
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.45
    ACD/KOC (pH 7.4): 1573.89
    Polar Surface Area: 79 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 289.8±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-013  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  4.132
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.715E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -13.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7683
   Biowin2 (Non-Linear Model)     :   0.7082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0926
 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):  1.8E-008 Pa (1.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  167 
       Octanol/air (Koa) model:  1.48E+004 
   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 =  65.7361 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.953 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    :  3.655E+004
      Log Koc:  4.563 

 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 = 2.172 (BCF = 148.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.013E+011  hours   (2.089E+010 days)
    Half-Life from Model Lake : 5.469E+012  hours   (2.279E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000181        3.9          1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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