ChemSpider 2D Image | N-{3-[(1E)-N-{[2-(2,4-Dimethylphenyl)-4-quinolinyl]carbonyl}ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamide | C31H32N4O2

N-{3-[(1E)-N-{[2-(2,4-Dimethylphenyl)-4-quinolinyl]carbonyl}ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamide

  • Molecular FormulaC31H32N4O2
  • Average mass492.611 Da
  • Monoisotopic mass492.252533 Da
  • ChemSpider ID12809277

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Quinolinecarboxylic acid, 2-(2,4-dimethylphenyl)-, 2-[(1E)-1-[3-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
N-{3-[(1E)-N-{[2-(2,4-Dimethylphenyl)-4-chinolinyl]carbonyl}ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-{3-[(1E)-N-{[2-(2,4-Diméthylphényl)-4-quinoléinyl]carbonyl}ethanehydrazonoyl]phényl}-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-{3-[(1E)-N-{[2-(2,4-Dimethylphenyl)-4-quinolinyl]carbonyl}ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-{3-[(1E)-N-{[2-(2,4-Dimethylphenyl)quinolin-4-yl]carbonyl}ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamide
MFCD02374965
N-[3-((1E)-2-{[2-(2,4-dimethylphenyl)(4-quinolyl)]carbonylamino}-1-methyl-2-azavinyl)phenyl]-2,2-dimethylpropanamide
N-[3-(1-{[2-(2,4-Dimethyl-phenyl)-quinoline-4-carbonyl]-hydrazono}-ethyl)-phenyl]-2,2-dimethyl-propionamide
N-{3-[(1E)-1-(2-{[2-(2,4-dimethylphenyl)quinolin-4-yl]carbonyl}hydrazinylidene)ethyl]phenyl}-2,2-dimethylpropanamide

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: 1.607
Molar Refractivity: 148.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16596.61
ACD/KOC (pH 5.5): 36396.85
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16750.92
ACD/KOC (pH 7.4): 36735.25
Polar Surface Area: 83 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 430.5±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-018  (Modified Grain method)
    Subcooled liquid VP: 5.25E-015 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):  0.0003703
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -14.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6486
   Biowin2 (Non-Linear Model)     :   0.1342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6945  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3760
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2730
 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):  7E-013 Pa (5.25E-015 mm Hg)
  Log Koa (Koawin est  ): 22.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+006 
       Octanol/air (Koa) model:  4.91E+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 =  52.3895 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.450 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    :  1.422E+007
      Log Koc:  7.153 

 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 = 4.239 (BCF = 1.735e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.036E+013  hours   (1.682E+012 days)
    Half-Life from Model Lake : 4.403E+014  hours   (1.834E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00755         4.9          1000       
   Water     0.677           4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  51.2            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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