ChemSpider 2D Image | 4-(6-Chloro-4-oxo-4H-chromen-3-yl)-2-methyl-5-oxo-N-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide | C26H21ClN2O4

4-(6-Chloro-4-oxo-4H-chromen-3-yl)-2-methyl-5-oxo-N-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

  • Molecular FormulaC26H21ClN2O4
  • Average mass460.909 Da
  • Monoisotopic mass460.118988 Da
  • ChemSpider ID2221746

More details:

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

3-Quinolinecarboxamide, 4-(6-chloro-4-oxo-4H-1-benzopyran-3-yl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-N-phenyl- [ACD/Index Name]
4-(6-Chlor-4-oxo-4H-chromen-3-yl)-2-methyl-5-oxo-N-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
4-(6-Chloro-4-oxo-4H-chromén-3-yl)-2-méthyl-5-oxo-N-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-(6-Chloro-4-oxo-4H-chromen-3-yl)-2-methyl-5-oxo-N-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
[4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo(3-1,4,6,7,8-pentahydroquinolyl)]-N-benzamide
4-(6-Chloro-4-oxo-4H-chromen-3-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid phenylamide
4-(6-chloro-4-oxo-4H-chromen-3-yl)-2-methyl-5-oxo-N-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
694519-11-4 [RN]

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

MLS000580015 [DBID]
SMR000199256 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 712.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.1±3.0 kJ/mol
    Flash Point: 384.4±32.9 °C
    Index of Refraction: 1.684
    Molar Refractivity: 122.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 419.14
    ACD/KOC (pH 5.5): 2622.30
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 419.15
    ACD/KOC (pH 7.4): 2622.40
    Polar Surface Area: 85 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 65.1±5.0 dyne/cm
    Molar Volume: 323.8±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  1.926
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.695 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.464E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -17.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5751
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9460  (months      )
   Biowin4 (Primary Survey Model) :   3.2816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1233
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5634
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 20.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  2.18E+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 = 283.7838 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.137 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.215830 E-17 cm3/molecule-sec
      Half-Life =     0.071 Days (at 7E11 mol/cm3)
      Half-Life =      1.696 Hrs
   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    :  1919
      Log Koc:  3.283 

 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 = 1.842 (BCF = 69.54)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.285E+016  hours   (9.523E+014 days)
    Half-Life from Model Lake : 2.493E+017  hours   (1.039E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       5.02e-007       0.59         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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