Found 945 results

Search term: MF = 'C_{30}H_{27}N_{5}O_{2}'
ChemSpider 2D Image | N'-[(Z)-{4-[5-(4-Ethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylene]isonicotinohydrazide | C30H27N5O2

N'-[(Z)-{4-[5-(4-Ethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylene]isonicotinohydrazide

  • Molecular FormulaC30H27N5O2
  • Average mass489.568 Da
  • Monoisotopic mass489.216461 Da
  • ChemSpider ID4804761

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyridinecarboxylic acid, 2-[(1Z)-[4-[5-(4-ethoxyphenyl)-4,5-dihydro-3-phenyl-1H-pyrazol-1-yl]phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(Z)-{4-[5-(4-Ethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylen]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(Z)-{4-[5-(4-Ethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(Z)-{4-[5-(4-Éthoxyphényl)-3-phényl-4,5-dihydro-1H-pyrazol-1-yl]phényl}méthylène]isonicotinohydrazide [French] [ACD/IUPAC Name]
331829-14-2 [RN]
N-[(Z)-[4-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
VJLGECCEYYZFGA-QXPFVDMISA-N

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

AG-690/11557782 [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: 1.642
    Molar Refractivity: 146.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2217.30
    ACD/KOC (pH 5.5): 8623.64
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2231.59
    ACD/KOC (pH 7.4): 8679.20
    Polar Surface Area: 79 Å2
    Polarizability: 58.0±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 404.9±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-016  (Modified Grain method)
    Subcooled liquid VP: 3.51E-013 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):  0.001931
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.875E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -15.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6199
   Biowin2 (Non-Linear Model)     :   0.1774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8670  (months      )
   Biowin4 (Primary Survey Model) :   3.2047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3929
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1436
 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):  4.68E-011 Pa (3.51E-013 mm Hg)
  Log Koa (Koawin est  ): 22.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+004 
       Octanol/air (Koa) model:  6.59E+009 
   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 =  74.1725 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.730 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    :  3.634E+007
      Log Koc:  7.560 

 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 = 4.382 (BCF = 2.408e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.569E+014  hours   (1.487E+013 days)
    Half-Life from Model Lake : 3.893E+015  hours   (1.622E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       4.8e-005        3.46         1000       
   Water     1.51            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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