ChemSpider 2D Image | Isobutyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H35NO6

Isobutyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC26H35NO6
  • Average mass457.559 Da
  • Monoisotopic mass457.246429 Da
  • ChemSpider ID2144623

More details:

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

2,7,7-Triméthyl-5-oxo-4-(2,4,5-triméthoxyphényl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'isobutyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Isobutyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Isobutyl-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
2,7,7-Trimethyl-5-oxo-4-(2,4,5-trimethoxy-phenyl)-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid isobutyl ester
2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
347312-24-7 [RN]

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

A2551/0108602 [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: 571.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.4±30.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 125.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1074.03
    ACD/KOC (pH 5.5): 5142.76
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1074.06
    ACD/KOC (pH 7.4): 5142.94
    Polar Surface Area: 83 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 45.3±5.0 dyne/cm
    Molar Volume: 390.6±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-009 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):  1.225
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.945E-012 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)         :   1.1310
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8688  (months      )
   Biowin4 (Primary Survey Model) :   3.4470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5471
   Biowin6 (MITI Non-Linear Model):   0.1346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2955
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.9687 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.574 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.105E+004
      Log Koc:  4.786 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.065E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.615  years  
  Kb Half-Life at pH 7:     206.154  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.947 (BCF = 885.8)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:   1.4E+008  hours   (5.834E+006 days)
    Half-Life from Model Lake : 1.527E+009  hours   (6.364E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00718         0.519        1000       
   Water     9.1             1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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