ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-yl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone | C24H28N2O5

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

  • Molecular FormulaC24H28N2O5
  • Average mass424.490 Da
  • Monoisotopic mass424.199829 Da
  • ChemSpider ID2212553

More details:

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

4-(1,3-Benzodioxol-5-yl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-2,7,7-triméthyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tétrahydro-5(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone [ACD/IUPAC Name]
5(1H)-Quinolinone, 4-(1,3-benzodioxol-5-yl)-4,6,7,8-tetrahydro-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)- [ACD/Index Name]
4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-3-(morpholin-4-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2,7,7-trimethyl-3-(morpholin-4-ylcarbonyl)-1,4,6,7,8-pentahydroquinolin-5-one
MFCD03632511
morpholine, 4-[[4-(1,3-benzodioxol-5-yl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-3-quinolinyl]carbonyl]-

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

ChemDiv1_016530 [DBID]
EU-0098870 [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: 629.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.4±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 113.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.92
ACD/KOC (pH 5.5): 357.67
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.92
ACD/KOC (pH 7.4): 357.68
Polar Surface Area: 77 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 320.9±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-012  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  277.1
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.273E-015 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)         :  -0.3097
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9707  (months      )
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0307
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3123
 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):  6.72E-008 Pa (5.04E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.6 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 479.5179 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.060 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.427498 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.126 Hrs
   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    :  88.59
      Log Koc:  1.947 

 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 = 0.103 (BCF = 1.268)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.823E+011  hours   (1.176E+010 days)
    Half-Life from Model Lake : 3.079E+012  hours   (1.283E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000129        0.363        1000       
   Water     42.8            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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