ChemSpider 2D Image | {2-[(4R)-3-(Ethoxycarbonyl)-2-methyl-5-oxo-3,4,5,6,7,8-hexahydro-4-quinolinyl]phenoxy}acetate | C21H22NO6

{2-[(4R)-3-(Ethoxycarbonyl)-2-methyl-5-oxo-3,4,5,6,7,8-hexahydro-4-quinolinyl]phenoxy}acetate

  • Molecular FormulaC21H22NO6
  • Average mass384.403 Da
  • Monoisotopic mass384.145264 Da
  • ChemSpider ID5343866

  • Charge - Charge

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

{2-[(4R)-3-(Ethoxycarbonyl)-2-methyl-5-oxo-3,4,5,6,7,8-hexahydro-4-chinolinyl]phenoxy}acetat [German] [ACD/IUPAC Name]
{2-[(4R)-3-(Éthoxycarbonyl)-2-méthyl-5-oxo-3,4,5,6,7,8-hexahydro-4-quinoléinyl]phénoxy}acétate [French] [ACD/IUPAC Name]
{2-[(4R)-3-(Ethoxycarbonyl)-2-methyl-5-oxo-3,4,5,6,7,8-hexahydro-4-quinolinyl]phenoxy}acetate [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 4-[2-(carboxymethoxy)phenyl]-3,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, 3-ethyl ester, ion(1-), (4R)- [ACD/Index Name]

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

ZINC00947716 [DBID]

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

Density:
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 289.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.25
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-011  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  1.044
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -12.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0043
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5978
   Biowin6 (MITI Non-Linear Model):   0.3445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0900
 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):  6.45E-007 Pa (4.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65 
       Octanol/air (Koa) model:  8.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6863 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  654.6
      Log Koc:  2.816 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.187E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.850E+005  years  
  Kb Half-Life at pH 7: 1.850E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.603E+011  hours   (1.501E+010 days)
    Half-Life from Model Lake : 3.931E+012  hours   (1.638E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       5.87e-006       1.5          1000       
   Water     9.63            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.7             8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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