ChemSpider 2D Image | MFCD02076161 | C28H28N4O

MFCD02076161

  • Molecular FormulaC28H28N4O
  • Average mass436.548 Da
  • Monoisotopic mass436.226318 Da
  • ChemSpider ID4794930

  • 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-(2-methylpropyl)phenyl]-, 2-[(1E)-1-[1,1'-biphenyl]-4-ylethylidene]hydrazide [ACD/Index Name]
MFCD02076161
N'-[(1E)-1-(4-Biphenylyl)ethyliden]-3-(4-isobutylphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(4-Biphenylyl)ethylidene]-3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(4-Biphénylyl)éthylidène]-3-(4-isobutylphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(1E)-1-(Biphenyl-4-yl)ethylidene]-3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide
N'-[(E)-1-[1,1'-BIPHENYL]-4-YLETHYLIDENE]-3-(4-ISOBUTYLPHENYL)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
1285541-22-1 [RN]
3-[4-(2-methylpropyl)phenyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
N'-[(1E)-1-(biphenyl-4-yl)ethylidene]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carbohydrazide
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    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: 1.618
    Molar Refractivity: 133.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17707.65
    ACD/KOC (pH 5.5): 38231.25
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17699.29
    ACD/KOC (pH 7.4): 38213.20
    Polar Surface Area: 70 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 382.4±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-016  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.0007411
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -12.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7225
   Biowin2 (Non-Linear Model)     :   0.3070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1816  (months      )
   Biowin4 (Primary Survey Model) :   3.1542  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5767
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8081
 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):  4.35E-011 Pa (3.26E-013 mm Hg)
  Log Koa (Koawin est  ): 20.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+004 
       Octanol/air (Koa) model:  2.74E+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 =  47.4758 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.704 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    :  9.144E+006
      Log Koc:  6.961 

 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 = 4.152 (BCF = 1.42e+004)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+011  hours   (7.7E+009 days)
    Half-Life from Model Lake : 2.016E+012  hours   (8.4E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0279          5.41         1000       
   Water     1.34            1.44e+003    1000       
   Soil      35.7            2.88e+003    1000       
   Sediment  62.9            1.3e+004     0          
     Persistence Time: 5.25e+003 hr

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