ChemSpider 2D Image | MFCD01553323 | C26H23N3O

MFCD01553323

  • Molecular FormulaC26H23N3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270698
  • 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)-[4-(1-methylethyl)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD01553323
N'-[(E)-(4-Isopropylphenyl)methylen]-2-phenyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Isopropylphényl)méthylène]-2-phényl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Isopropylphenyl)methylene]-2-phenyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Isopropylphenyl)methylene]-2-phenylquinoline-4-carbohydrazide
N'-[(E)-(4-isopropylphenyl)methylidene]-2-phenyl-4-quinolinecarbohydrazide
2-phenyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]quinoline-4-carboxamide
2-PHENYL-N`-[(1E)-[4-(PROPAN-2-YL)PHENYL]METHYLIDENE]QUINOLINE-4-CARBOHYDRAZIDE
2-phenyl-N'-{(E)-[4-(propan-2-yl)phenyl]methylidene}quinoline-4-carbohydrazide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 4.22E-011 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):  0.01877
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -12.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7430
   Biowin2 (Non-Linear Model)     :   0.4495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3621
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4892
 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):  5.63E-009 Pa (4.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  533 
       Octanol/air (Koa) model:  9.29E+005 
   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 =  26.6791 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.811 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    :  1.563E+007
      Log Koc:  7.194 

 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 = 4.036 (BCF = 1.087e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+011  hours   (5.306E+009 days)
    Half-Life from Model Lake : 1.389E+012  hours   (5.788E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00132         9.62         1000       
   Water     2.85            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  50.8            8.1e+003     0          
     Persistence Time: 3.53e+003 hr




                    

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