ChemSpider 2D Image | 2-Ethoxy-4-[2-methyl-5-oxo-3-(1-piperidinylcarbonyl)-1,4,5,6,7,8-hexahydro-4-quinolinyl]phenyl acetate | C26H32N2O5

2-Ethoxy-4-[2-methyl-5-oxo-3-(1-piperidinylcarbonyl)-1,4,5,6,7,8-hexahydro-4-quinolinyl]phenyl acetate

  • Molecular FormulaC26H32N2O5
  • Average mass452.543 Da
  • Monoisotopic mass452.231110 Da
  • ChemSpider ID2216767

More details:

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

2-Ethoxy-4-[2-methyl-5-oxo-3-(1-piperidinylcarbonyl)-1,4,5,6,7,8-hexahydro-4-chinolinyl]phenyl-acetat [German] [ACD/IUPAC Name]
2-Ethoxy-4-[2-methyl-5-oxo-3-(1-piperidinylcarbonyl)-1,4,5,6,7,8-hexahydro-4-quinolinyl]phenyl acetate [ACD/IUPAC Name]
5(1H)-Quinolinone, 4-[4-(acetyloxy)-3-ethoxyphenyl]-4,6,7,8-tetrahydro-2-methyl-3-(1-piperidinylcarbonyl)- [ACD/Index Name]
Acétate de 2-éthoxy-4-[2-méthyl-5-oxo-3-(1-pipéridinylcarbonyl)-1,4,5,6,7,8-hexahydro-4-quinoléinyl]phényle [French] [ACD/IUPAC Name]
2-ethoxy-4-[2-methyl-5-oxo-3-(piperidin-1-ylcarbonyl)-1,4,5,6,7,8-hexahydroquinolin-4-yl]phenyl acetate
2-ethoxy-4-[2-methyl-5-oxo-3-(piperidylcarbonyl)(4-1,4,6,7,8-pentahydroquinolyl)]phenyl acetate
MFCD03998627
piperidine, 1-[[4-[4-(acetyloxy)-3-ethoxyphenyl]-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-3-quinolinyl]carbonyl]-

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

EU-0065663 [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: 633.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.1±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.70
ACD/KOC (pH 5.5): 1242.92
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.71
ACD/KOC (pH 7.4): 1243.03
Polar Surface Area: 85 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 362.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-010 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):  1.752
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -16.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2637
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1541  (months      )
   Biowin4 (Primary Survey Model) :   3.6589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4058
   Biowin6 (MITI Non-Linear Model):   0.0885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1370
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  1.68E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4150 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 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    :  1.835E+004
      Log Koc:  4.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.927 (BCF = 84.51)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+015  hours   (5.653E+013 days)
    Half-Life from Model Lake :  1.48E+016  hours   (6.167E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       6.4e-008        0.607        1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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