ChemSpider 2D Image | MFCD01533173 | C26H21N3O2

MFCD01533173

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID12272094

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Quinolinecarboxylic acid, 2-phenyl-, 2-[(1E)-[2-hydroxy-3-(2-propen-1-yl)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD01533173
N'-[(E)-(3-Allyl-2-hydroxyphenyl)methylen]-2-phenyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Allyl-2-hydroxyphényl)méthylène]-2-phényl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3-Allyl-2-hydroxyphenyl)methylene]-2-phenyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Allyl-2-hydroxyphenyl)methylene]-2-phenylquinoline-4-carbohydrazide
(E)-N'-(3-allyl-2-hydroxybenzylidene)-2-phenylquinoline-4-carbohydrazide
2-PHENYL-QUINOLINE-4-CARBOXYLIC ACID (3-ALLYL-2-HYDROXY-BENZYLIDENE)-HYDRAZIDE
304872-68-2 [RN]
N-[(1E)-2-(2-hydroxy-3-prop-2-enylphenyl)-1-azavinyl](2-phenyl(4-quinolyl))carboxamide
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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: 1.632
    Molar Refractivity: 122.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.64
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7941.76
    ACD/KOC (pH 5.5): 21500.64
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7381.34
    ACD/KOC (pH 7.4): 19983.41
    Polar Surface Area: 75 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 344.6±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-016  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.04129
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.909E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -16.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.6242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3759
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4149
 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):  2.85E-011 Pa (2.14E-013 mm Hg)
  Log Koa (Koawin est  ): 22.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+005 
       Octanol/air (Koa) model:  1.82E+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 =  95.0726 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.083E+007
      Log Koc:  7.489 

 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 = 4.172 (BCF = 1.487e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.672E+015  hours   (6.965E+013 days)
    Half-Life from Model Lake : 1.824E+016  hours   (7.598E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       2.2e-005        2.42         1000       
   Water     2.45            900          1000       
   Soil      44.5            1.8e+003     1000       
   Sediment  53              8.1e+003     0          
     Persistence Time: 3.69e+003 hr

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