ChemSpider 2D Image | N-[1-(2-Chlorobenzoyl)-1,2,3,4-tetrahydro-6-quinolinyl]-1-naphthamide | C27H21ClN2O2

N-[1-(2-Chlorobenzoyl)-1,2,3,4-tetrahydro-6-quinolinyl]-1-naphthamide

  • Molecular FormulaC27H21ClN2O2
  • Average mass440.921 Da
  • Monoisotopic mass440.129150 Da
  • ChemSpider ID3249457

More details:

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

1-Naphthalenecarboxamide, N-[1-(2-chlorobenzoyl)-1,2,3,4-tetrahydro-6-quinolinyl]- [ACD/Index Name]
N-[1-(2-Chlorbenzoyl)-1,2,3,4-tetrahydro-6-chinolinyl]-1-naphthamid [German] [ACD/IUPAC Name]
N-[1-(2-Chlorobenzoyl)-1,2,3,4-tétrahydro-6-quinoléinyl]-1-naphtamide [French] [ACD/IUPAC Name]
N-[1-(2-Chlorobenzoyl)-1,2,3,4-tetrahydro-6-quinolinyl]-1-naphthamide [ACD/IUPAC Name]
N-[1-(2-Chlorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1-naphthamide
N-[1-(2-chlorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]naphthalene-1-carboxamide
N-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]naphthalene-1-carboxamide
364338-11-4 [RN]
N-{1-[(2-chlorophenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}naphthalene-1-carboxamide
Naphthalene-1-carboxylic acid [1-(2-chloro-benzoyl)-1,2,3,4-tetrahydro-quinolin-6-yl]-amide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 596.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.6±30.1 °C
    Index of Refraction: 1.712
    Molar Refractivity: 129.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7471.16
    ACD/KOC (pH 5.5): 20613.86
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7471.23
    ACD/KOC (pH 7.4): 20614.07
    Polar Surface Area: 49 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 329.3±3.0 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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.98E-012 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):  0.01328
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -10.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8302
   Biowin2 (Non-Linear Model)     :   0.6663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8349  (months      )
   Biowin4 (Primary Survey Model) :   3.3886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2414
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3998
 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):  2.64E-010 Pa (1.98E-012 mm Hg)
  Log Koa (Koawin est  ): 16.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  1.36E+004 
   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 =  44.3526 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.894 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    :  4.212E+005
      Log Koc:  5.624 

 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 = 3.905 (BCF = 8032)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.927E+009  hours   (1.22E+008 days)
    Half-Life from Model Lake : 3.193E+010  hours   (1.331E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.0497          5.79         1000       
   Water     2.92            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 4.04e+003 hr

    Click to predict properties on the Chemicalize site


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