ChemSpider 2D Image | 3-(4-Fluorophenyl)-9-(3-isopropoxypropyl)-2-methyl-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one | C24H26FNO4

3-(4-Fluorophenyl)-9-(3-isopropoxypropyl)-2-methyl-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one

  • Molecular FormulaC24H26FNO4
  • Average mass411.466 Da
  • Monoisotopic mass411.184601 Da
  • ChemSpider ID21358795

More details:

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

3-(4-Fluorophenyl)-9-(3-isopropoxypropyl)-2-methyl-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one [ACD/IUPAC Name]
3-(4-Fluorophényl)-9-(3-isopropoxypropyl)-2-méthyl-9,10-dihydro-4H,8H-chroméno[8,7-e][1,3]oxazin-4-one [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-9-(3-isopropoxypropyl)-2-methyl-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-fluorophenyl)-9,10-dihydro-2-methyl-9-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
1010910-72-1 [RN]
3-(4-fluorophenyl)-2-methyl-9-(3-propan-2-yloxypropyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
3-(4-fluorophenyl)-2-methyl-9-[3-(propan-2-yloxy)propyl]-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one
3-(4-fluorophenyl)-2-methyl-9-[3-(propan-2-yloxy)propyl]-9,10-dihydro-4H,8H-chromeno[8,7-e][1,3]oxazin-4-one
3-(4-fluorophenyl)-9-(3-isopropoxypropyl)-2-methyl-9,10-dihydrochromeno[8,7-e][1,3]oxazin-4(8H)-one
7-(4-Fluoro-phenyl)-3-(3-isopropoxy-propyl)-6-methyl-3,4-dihydro-2H-1,5-dioxa-3-aza-phenanthren-8-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 547.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.7±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 365.40
    ACD/KOC (pH 5.5): 2053.35
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 606.44
    ACD/KOC (pH 7.4): 3407.84
    Polar Surface Area: 48 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 340.7±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 2.69E-008 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):  1.035
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97381 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 :   5.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -10.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5403
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4807  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0424
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5584
 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):  3.59E-006 Pa (2.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.1893 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.244 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.343E+004
      Log Koc:  4.128 

 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 = 2.434 (BCF = 271.8)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+009  hours   (9.609E+007 days)
    Half-Life from Model Lake : 2.516E+010  hours   (1.048E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       3.29e-005       0.247        1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  18.2            3.89e+004    0          
     Persistence Time: 9.81e+003 hr

    Click to predict properties on the Chemicalize site


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