ChemSpider 2D Image | 4-(4-Hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone | C23H27N3O6

4-(4-Hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID3345557

More details:

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

4-(4-Hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(4-Hydroxy-3-nitrophényl)-2,7,7-triméthyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tétrahydro-5(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(4-Hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone [ACD/IUPAC Name]
5(1H)-Quinolinone, 4,6,7,8-tetrahydro-4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)- [ACD/Index Name]
4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholin-4-ylcarbonyl)-1,4,6,7,8-pentahydroquinolin-5-one
4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-3-(morpholin-4-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
MFCD03632527
morpholine, 4-[[1,4,5,6,7,8-hexahydro-4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-3-quinolinyl]carbonyl]-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 647.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 345.3±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 30.48
ACD/KOC (pH 5.5): 393.66
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 4.82
ACD/KOC (pH 7.4): 62.19
Polar Surface Area: 125 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 320.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.98E-012 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):  18.99
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1820.5 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2423
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7624  (months      )
   Biowin4 (Primary Survey Model) :   3.1369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2434
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9977
 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):  2.64E-010 Pa (1.98E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.8947 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  1.562E+004
      Log Koc:  4.194 

 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 = 1.057 (BCF = 11.39)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.161E+012  hours   (3.817E+011 days)
    Half-Life from Model Lake : 9.993E+013  hours   (4.164E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000683        0.736        1000       
   Water     17.9            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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