ChemSpider 2D Image | 4-(3-Ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone | C23H27N3O7

4-(3-Ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone

  • Molecular FormulaC23H27N3O7
  • Average mass457.476 Da
  • Monoisotopic mass457.184906 Da
  • ChemSpider ID2212188

More details:

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

4-(3-Ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(3-Éthoxy-4-hydroxy-5-nitrophényl)-2-méthyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tétrahydro-5(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(3-Ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone [ACD/IUPAC Name]
5(1H)-Quinolinone, 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-4,6,7,8-tetrahydro-2-methyl-3-(4-morpholinylcarbonyl)- [ACD/Index Name]
4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-3-(morpholin-4-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-2-methyl-3-(morpholin-4-ylcarbonyl)-1,4,6,7,8-pentahydroquinolin-5-one
MFCD03632506
morpholine, 4-[[4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-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-0098840 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 679.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 364.8±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.30
ACD/KOC (pH 5.5): 169.54
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 37.71
Polar Surface Area: 134 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 325.4±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-016  (Modified Grain method)
    Subcooled liquid VP: 4.82E-013 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):  44.83
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1996.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -19.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5505
   Biowin2 (Non-Linear Model)     :   0.0876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8811  (months      )
   Biowin4 (Primary Survey Model) :   3.3443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1029
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4044
 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):  6.43E-011 Pa (4.82E-013 mm Hg)
  Log Koa (Koawin est  ): 21.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E+004 
       Octanol/air (Koa) model:  4.9E+008 
   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 = 219.2705 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 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    :  4344
      Log Koc:  3.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.629 (BCF = 4.258)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.903E+018  hours   (7.93E+016 days)
    Half-Life from Model Lake : 2.076E+019  hours   (8.651E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.97e-008       0.618        1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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