ChemSpider 2D Image | MFCD01913996 | C20H20N4O3

MFCD01913996

  • Molecular FormulaC20H20N4O3
  • Average mass364.398 Da
  • Monoisotopic mass364.153534 Da
  • ChemSpider ID11135533

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 4-methyl-3-phenyl-, 2-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD01913996
N'-[(E)-(3-Ethoxy-4-hydroxyphenyl)methylen]-4-methyl-3-phenyl-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Ethoxy-4-hydroxyphenyl)methylene]-4-methyl-3-phenyl-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Éthoxy-4-hydroxyphényl)méthylène]-4-méthyl-3-phényl-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(3-ethoxy-4-hydroxybenzylidene)-4-methyl-3-phenyl-1H-pyrazole-5-carbohydrazide
(E)-N-(3-ethoxy-4-hydroxybenzylidene)-4-methyl-3-phenyl-1H-pyrazole-5-carbohydrazide
(E)-N'-(3-ethoxy-4-hydroxybenzylidene)-4-methyl-5-phenyl-1H-pyrazole-3-carbohydrazide
1285563-83-8 [RN]
4-ME-5-PH-2H-PYRAZOLE-3-CARBOXYLIC ACID (3-ETHOXY-4-HO-BENZYLIDENE)-HYDRAZIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.629
    Molar Refractivity: 102.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.19
    ACD/KOC (pH 5.5): 921.11
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.56
    ACD/KOC (pH 7.4): 905.69
    Polar Surface Area: 100 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 287.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.15E-012 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):  14.06
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.741E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -17.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0045
   Biowin2 (Non-Linear Model)     :   0.9667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0348
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1573
 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):  1.53E-010 Pa (1.15E-012 mm Hg)
  Log Koa (Koawin est  ): 20.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+004 
       Octanol/air (Koa) model:  2.58E+007 
   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 =  88.3988 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.011E+004
      Log Koc:  4.779 

 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 = 1.605 (BCF = 40.3)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.924E+015  hours   (2.052E+014 days)
    Half-Life from Model Lake : 5.371E+016  hours   (2.238E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       2.56e-006       2.9          1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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