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Search term: MF = 'C_{22}H_{27}NO_{6}'
ChemSpider 2D Image | 2-Methoxyethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C22H27NO6

2-Methoxyethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC22H27NO6
  • Average mass401.453 Da
  • Monoisotopic mass401.183838 Da
  • ChemSpider ID2124184

More details:

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

2-Methoxyethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 4-(3-ethoxy-4-hydroxyphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, 2-methoxyethyl ester [ACD/Index Name]
4-(3-Éthoxy-4-hydroxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

BAS 00915485 [DBID]
EU-0036547 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 304.2±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 106.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.98
ACD/KOC (pH 5.5): 415.73
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.88
ACD/KOC (pH 7.4): 414.41
Polar Surface Area: 94 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 316.8±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-012  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  648.3
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4200.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -16.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8463
   Biowin2 (Non-Linear Model)     :   0.9128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4970
   Biowin6 (MITI Non-Linear Model):   0.1563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0936
 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):  6.65E-008 Pa (4.99E-010 mm Hg)
  Log Koa (Koawin est  ): 18.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.1 
       Octanol/air (Koa) model:  1.41E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8411 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1329
      Log Koc:  3.123 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.809 (BCF = 6.437)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.016E+015  hours   (1.257E+014 days)
    Half-Life from Model Lake :  3.29E+016  hours   (1.371E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.01e-008       0.643        1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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