ChemSpider 2D Image | N'-(1,3-diphenyl-2-propenylidene)-1-methyl-1H-pyrazole-3-carbohydrazide | C20H18N4O

N'-(1,3-diphenyl-2-propenylidene)-1-methyl-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC20H18N4O
  • Average mass330.383 Da
  • Monoisotopic mass330.148071 Da
  • ChemSpider ID4539846

  • Double-bond stereo - Double-bond stereo

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

1H-Pyrazole-3-carboxylic acid, 1-methyl-, 2-[(1E,2E)-1,3-diphenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
N'-(1,3-diphenyl-2-propenylidene)-1-methyl-1H-pyrazole-3-carbohydrazide
N'-[(1E,2E)-1,3-Diphenyl-2-propen-1-yliden]-1-methyl-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(1E,2E)-1,3-Diphenyl-2-propen-1-ylidene]-1-methyl-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
N'-[(1E,2E)-1,3-Diphényl-2-propén-1-ylidène]-1-méthyl-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
1H-pyrazole-3-carboxylic acid, 1-methyl-, (1,3-diphenyl-2-propenylidene)hydrazide
1-Methyl-1H-pyrazole-3-carboxylic acid (1,3-diphenyl-allylidene)-hydrazide
MFCD01180073
N-((1E,3E)-2,4-diphenyl-1-azabuta-1,3-dienyl)(1-methylpyrazol-3-yl)carboxamide
N'-[(1E,2E)-1,3-diphenylprop-2-en-1-ylidene]-1-methyl-1H-pyrazole-3-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00095716 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.612
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.83
    ACD/KOC (pH 5.5): 1219.54
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.81
    ACD/KOC (pH 7.4): 1219.40
    Polar Surface Area: 59 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 290.3±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-011  (Modified Grain method)
    Subcooled liquid VP: 7.41E-009 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):  1.086
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.8716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1594
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0993
 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):  9.88E-007 Pa (7.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9822 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 108.5822 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.271 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.182 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.04E+004
      Log Koc:  4.956 

 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 = 2.793 (BCF = 620.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.589E+009  hours   (1.079E+008 days)
    Half-Life from Model Lake : 2.825E+010  hours   (1.177E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.000493        2.32         1000       
   Water     9.93            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  8.16            8.1e+003     0          
     Persistence Time: 2e+003 hr

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