ChemSpider 2D Image | 4-(2-Butoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide | C30H36N2O3

4-(2-Butoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID2395337

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

3-Quinolinecarboxamide, 4-(2-butoxyphenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo- [ACD/Index Name]
4-(2-Butoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
4-(2-Butoxyphényl)-2,7,7-triméthyl-N-(2-méthylphényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-(2-Butoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide [ACD/IUPAC Name]
(4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
4-(2-butoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
494196-54-2 [RN]
AC1MJTPS
AGN-PC-094O1B
AKOS000509596
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40754976 [DBID]
BAS 02768399 [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: 645.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.0±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 138.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 5.86
    ACD/BCF (pH 5.5): 16657.35
    ACD/KOC (pH 5.5): 36592.71
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16659.74
    ACD/KOC (pH 7.4): 36597.97
    Polar Surface Area: 67 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 49.6±5.0 dyne/cm
    Molar Volume: 406.2±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-015  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.01028
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012881 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]:  2.632E-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)         :   1.0591
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9809  (months      )
   Biowin4 (Primary Survey Model) :   3.4480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1173
 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):  4.23E-010 Pa (3.17E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+003 
       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 = 240.5717 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  6.07E+005
      Log Koc:  5.783 

 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 = 3.824 (BCF = 6674)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.837E+009  hours   (2.015E+008 days)
    Half-Life from Model Lake : 5.277E+010  hours   (2.199E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00854         0.678        1000       
   Water     3.43            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

    Click to predict properties on the Chemicalize site


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