ChemSpider 2D Image | MFCD03087802 | C29H24N4O2

MFCD03087802

  • Molecular FormulaC29H24N4O2
  • Average mass460.526 Da
  • Monoisotopic mass460.189911 Da
  • ChemSpider ID12258079

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Imidazole-1-propanoic acid, 4,5-diphenyl-, 2-[(1E)-(2-hydroxy-1-naphthalenyl)methylene]hydrazide [ACD/Index Name]
3-(4,5-Diphenyl-1H-imidazol-1-yl)-N'-[(E)-(2-hydroxy-1-naphthyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
3-(4,5-Diphenyl-1H-imidazol-1-yl)-N'-[(E)-(2-hydroxy-1-naphthyl)methylene]propanehydrazide [ACD/IUPAC Name]
3-(4,5-diphenyl-1H-imidazol-1-yl)-N'-[(E)-(2-hydroxy-1-naphthyl)methylidene]propanohydrazide
3-(4,5-Diphényl-1H-imidazol-1-yl)-N'-[(E)-(2-hydroxy-1-naphtyl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
MFCD03087802
(E)-3-(4,5-diphenyl-1H-imidazol-1-yl)-N'-((2-hydroxynaphthalen-1-yl)methylene)propanehydrazide
3-(4,5-DIPHENYL-1H-IMIDAZOL-1-YL)N'-((2-HO-1-NAPHTHYL)METHYLENE)PROPANOHYDRAZIDE
3-(4,5-diphenyl-1H-imidazol-1-yl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]propanehydrazide
518020-10-5 [RN]
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    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: 1.657
    Molar Refractivity: 138.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 8.10
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 9924.80
    ACD/KOC (pH 5.5): 18813.92
    ACD/LogD (pH 7.4): 6.06
    ACD/BCF (pH 7.4): 22469.82
    ACD/KOC (pH 7.4): 42594.88
    Polar Surface Area: 80 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 375.8±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-020  (Modified Grain method)
    Subcooled liquid VP: 7.37E-017 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):  0.03064
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -17.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9003
   Biowin2 (Non-Linear Model)     :   0.7263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3650
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1841
 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):  9.83E-015 Pa (7.37E-017 mm Hg)
  Log Koa (Koawin est  ): 23.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+008 
       Octanol/air (Koa) model:  3.53E+010 
   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 = 162.4261 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 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    :  9.874E+007
      Log Koc:  7.995 

 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 = 3.989 (BCF = 9745)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.012E+015  hours   (2.505E+014 days)
    Half-Life from Model Lake : 6.558E+016  hours   (2.733E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0139          1.58         1000       
   Water     3.35            900          1000       
   Soil      41.1            1.8e+003     1000       
   Sediment  55.6            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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