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Search term: MF = 'C_{28}H_{33}N_{3}O_{5}'
ChemSpider 2D Image | 2,7,7-Trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide | C28H33N3O5

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

  • Molecular FormulaC28H33N3O5
  • Average mass491.579 Da
  • Monoisotopic mass491.242035 Da
  • ChemSpider ID2167256

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

2,7,7-Trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
2,7,7-Triméthyl-N-(6-méthyl-2-pyridinyl)-5-oxo-4-(3,4,5-triméthoxyphényl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2,7,7-Trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-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-N-(6-methyl-2-pyridinyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2,7,7-trimethyl-N-(6-methylpyridin-2-yl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
361195-55-3 [RN]
AC1MFEL8
AGN-PC-0JZI9D
AKOS001648658
AKOS021995112
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-919/15231123 [DBID]
EU-0074779 [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: 669.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 358.8±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 135.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 270.16
    ACD/KOC (pH 5.5): 1906.39
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 274.38
    ACD/KOC (pH 7.4): 1936.17
    Polar Surface Area: 99 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 394.0±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.4906
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.115 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]:  1.503E-015 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)         :   1.0509
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3102  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2618
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7533
 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):  1.41E-010 Pa (1.06E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+004 
       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 = 352.5458 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.844 Min
   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    :  2.155E+005
      Log Koc:  5.333 

 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 = 2.202 (BCF = 159.1)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.637E+011  hours   (3.599E+010 days)
    Half-Life from Model Lake : 9.422E+012  hours   (3.926E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00254         0.523        1000       
   Water     5.48            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  1.26            3.89e+004    0          
     Persistence Time: 5.79e+003 hr

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