ChemSpider 2D Image | Ethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C22H21NO5

Ethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC22H21NO5
  • Average mass379.406 Da
  • Monoisotopic mass379.141968 Da
  • ChemSpider ID2148782

More details:

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

2-Méthyl-5-oxo-4-(4-oxo-4H-chromén-3-yl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-4-(4-oxo-4H-1-benzopyran-3-yl)-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
ethyl 2-methyl-5-oxo-4-(4-oxo-4H-chromen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
ETHYL 2-METHYL-5-OXO-4-(4-OXOCHROMEN-3-YL)-4,6,7,8-TETRAHYDRO-1H-QUINOLINE-3-CARBOXYLATE

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

BAS 01404532 [DBID]
MLS000525631 [DBID]
SMR000116105 [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: 563.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.63
ACD/KOC (pH 5.5): 791.53
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.63
ACD/KOC (pH 7.4): 791.56
Polar Surface Area: 82 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 285.2±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-011  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  232.4
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.065E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -13.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0405
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5520
   Biowin6 (MITI Non-Linear Model):   0.1520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3295
 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):  7.81E-007 Pa (5.86E-009 mm Hg)
  Log Koa (Koawin est  ): 16.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4097 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.731249 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.029 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  797
      Log Koc:  2.901 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.493 (BCF = 3.111)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+012  hours   (5.493E+010 days)
    Half-Life from Model Lake : 1.438E+013  hours   (5.993E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.57e-006       0.567        1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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