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Search term: LZZGEGUSDFDLPY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,7,7-Trimethyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide | C26H29N3O2

2,7,7-Trimethyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID2167753

More details:

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

2,7,7-Trimethyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
2,7,7-Triméthyl-4-(2-méthylphényl)-N-(4-méthyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2,7,7-Trimethyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
3-Quinolinecarboxamide, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo- [ACD/Index Name]
(4R)-2,7,7-trimethyl-4-(2-methylphenyl)-N-(4-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
2,7,7-trimethyl-4-(2-methylphenyl)-N-(4-methylpyridin-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
2,7,7-trimethyl-4-(2-methylphenyl)-N-(4-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
361194-75-4 [RN]
AC1MFFQQ
AGN-PC-0JZIAF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-919/15232087 [DBID]
EU-0074727 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 638.1±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: 339.7±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 121.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1204.79
    ACD/KOC (pH 5.5): 5534.60
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1242.16
    ACD/KOC (pH 7.4): 5706.25
    Polar Surface Area: 71 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 344.8±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-014  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  0.1934
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.519 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       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]:  2.638E-013 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)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.2362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5778  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0409
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6112
 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):  5.21E-009 Pa (3.91E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  575 
       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 = 177.4504 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 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
   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    :  2.157E+005
      Log Koc:  5.334 

 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 = 3.000 (BCF = 998.9)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.525E+009  hours   (1.885E+008 days)
    Half-Life from Model Lake : 4.936E+010  hours   (2.057E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00492         0.814        1000       
   Water     4.43            4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  13.7            3.89e+004    0          
     Persistence Time: 6.07e+003 hr

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