ChemSpider 2D Image | 7-(4-Chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C26H25ClN2O3

7-(4-Chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID2139348

More details:

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

3-Quinolinecarbonitrile, 7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo- [ACD/Index Name]
7-(4-Chlorophényl)-4-(4-éthoxy-3-méthoxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
7-(4-Chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
7-(4-Chlorphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
329072-03-9 [RN]
7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
7-(4-Chloro-phenyl)-4-(4-ethoxy-3-methoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-penta hydroquinoline-3-carbonitrile
7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbonitrile
7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

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

BAS 01051875 [DBID]
ChemDiv1_002172 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.3±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 123.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3189.14
    ACD/KOC (pH 5.5): 11207.89
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3189.15
    ACD/KOC (pH 7.4): 11207.93
    Polar Surface Area: 71 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 56.2±5.0 dyne/cm
    Molar Volume: 348.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-010 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):  1.801
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13589 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1922
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1239
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7083
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 17.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  9.23E+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 = 201.6628 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.094688 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.522 Min
   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    :  1.452E+005
      Log Koc:  5.162 

 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 = 2.607 (BCF = 404.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.768E+011  hours   (4.07E+010 days)
    Half-Life from Model Lake : 1.066E+013  hours   (4.44E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       2.79e-005       0.248        1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.45            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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