ChemSpider 2D Image | 4-(3-Ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide | C28H32N2O5

4-(3-Ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

  • Molecular FormulaC28H32N2O5
  • Average mass476.564 Da
  • Monoisotopic mass476.231110 Da
  • ChemSpider ID2395355

More details:

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

3-Quinolinecarboxamide, 4-(3-ethoxy-4-hydroxyphenyl)-1,4,5,6,7,8-hexahydro-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo- [ACD/Index Name]
4-(3-Ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
4-(3-Éthoxy-4-hydroxyphényl)-N-(2-méthoxyphényl)-2,7,7-triméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-(3-Ethoxy-4-hydroxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
4-(3-ETHOXY-4-HYDROXYPHENYL)-N-(2-METHOXYPHENYL)-2,7,7-TRIMETHYL-5-OXO-1,4,6,8-TETRAHYDROQUINOLINE-3-CARBOXAMIDE
4-[3-(ethyloxy)-4-hydroxyphenyl]-2,7,7-trimethyl-N-[2-(methyloxy)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
493022-45-0 [RN]
DJSVQIOAEUWSBB-UHFFFAOYSA-N

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

AG-690/40700488 [DBID]
BAS 02768417 [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: 686.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.2±3.0 kJ/mol
    Flash Point: 368.7±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 132.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1043.58
    ACD/KOC (pH 5.5): 5037.69
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1040.50
    ACD/KOC (pH 7.4): 5022.79
    Polar Surface Area: 97 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 376.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-017  (Modified Grain method)
    Subcooled liquid VP: 3.96E-014 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):  0.7121
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1418
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7469  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2330
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2051
 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):  5.28E-012 Pa (3.96E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.0855 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.27E+005
      Log Koc:  5.104 

 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 = 2.142 (BCF = 138.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.675E+013  hours   (1.531E+012 days)
    Half-Life from Model Lake : 4.009E+014  hours   (1.67E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00212         0.699        1000       
   Water     5.17            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.955           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

    Click to predict properties on the Chemicalize site


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