ChemSpider 2D Image | 6-Methyl-2-(2-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-quinolinecarboxamide | C26H23N3O

6-Methyl-2-(2-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-quinolinecarboxamide

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID2238220

More details:

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

4-Quinolinecarboxamide, 6-methyl-2-(2-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
6-Méthyl-2-(2-pyridinyl)-N-(1,2,3,4-tétrahydro-1-naphtalényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Methyl-2-(2-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
6-Methyl-2-(2-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-methyl-2-(pyridin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinoline-4-carboxamide
6-Methyl-2-pyridin-2-yl-quinoline-4-carboxylic acid (1,2,3,4-tetrahydro-naphthalen-1-yl)-amide
MFCD05999748

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 637.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.4±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 118.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3687.30
ACD/KOC (pH 5.5): 12433.29
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3688.98
ACD/KOC (pH 7.4): 12438.94
Polar Surface Area: 55 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 311.5±5.0 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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-014  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.06391
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.897E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -15.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7251
   Biowin2 (Non-Linear Model)     :   0.4082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9115  (months      )
   Biowin4 (Primary Survey Model) :   3.3297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2513
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9364
 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):  3.03E-009 Pa (2.27E-011 mm Hg)
  Log Koa (Koawin est  ): 21.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  991 
       Octanol/air (Koa) model:  4.27E+008 
   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 =  40.1976 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.193 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    :  1.283E+007
      Log Koc:  7.108 

 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 = 3.556 (BCF = 3601)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.435E+014  hours   (1.014E+013 days)
    Half-Life from Model Lake : 2.656E+015  hours   (1.107E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       1.09e-006       6.39         1000       
   Water     3.93            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 4.35e+003 hr

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