ChemSpider 2D Image | 3-(4-Chlorophenyl)-9-[2-(4-morpholinyl)ethyl]-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one | C23H23ClN2O4

3-(4-Chlorophenyl)-9-[2-(4-morpholinyl)ethyl]-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one

  • Molecular FormulaC23H23ClN2O4
  • Average mass426.893 Da
  • Monoisotopic mass426.134644 Da
  • ChemSpider ID17481501

More details:

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

3-(4-Chlorophenyl)-9-[2-(4-morpholinyl)ethyl]-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-9-[2-(4-morpholinyl)éthyl]-9,10-dihydro-4H,8H-chroméno[8,7-e][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
3-(4-chlorophenyl)-9-[2-(morpholin-4-yl)ethyl]-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one
3-(4-Chlorphenyl)-9-[2-(4-morpholinyl)ethyl]-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-on [German] [ACD/IUPAC Name]
4H,8H-Pyrano[2,3-f][1,3]benzoxazin-4-one, 3-(4-chlorophenyl)-9,10-dihydro-9-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
3-(4-chlorophenyl)-9-(2-morpholin-4-ylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
3-(4-chlorophenyl)-9-(2-morpholinoethyl)-9,10-dihydrochromeno[8,7-e][1,3]oxazin-4(8H)-one
3-(4-chlorophenyl)-9-[2-(morpholin-4-yl)ethyl]-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one
7-(4-Chloro-phenyl)-3-(2-morpholin-4-yl-ethyl)-3,4-dihydro-2H-1,5-dioxa-3-aza-phenanthren-8-one
929444-77-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.3±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 5.75
    ACD/KOC (pH 5.5): 42.78
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 151.74
    ACD/KOC (pH 7.4): 1129.00
    Polar Surface Area: 51 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 322.3±3.0 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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  380.5
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.805E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -14.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0839
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4911  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4390  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3306
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1499
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  3.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 490.6286 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.696 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.597500 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.199 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.9
      Log Koc:  2.430 

 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 = 0.874 (BCF = 7.488)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.268E+012  hours   (2.612E+011 days)
    Half-Life from Model Lake : 6.838E+013  hours   (2.849E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       3.75e-007       0.45         1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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