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Search term: MF = 'C_{23}H_{24}FNO_{3}'
ChemSpider 2D Image | 7-Ethyl-3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one | C23H24FNO3

7-Ethyl-3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one

  • Molecular FormulaC23H24FNO3
  • Average mass381.440 Da
  • Monoisotopic mass381.174011 Da
  • ChemSpider ID13143077

More details:

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

2H,8H-Pyrano[3,2-g]-1,3-benzoxazin-8-one, 7-ethyl-3-[2-(2-fluorophenyl)ethyl]-3,4-dihydro-6,10-dimethyl- [ACD/Index Name]
7-Ethyl-3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one [ACD/IUPAC Name]
7-Éthyl-3-[2-(2-fluorophényl)éthyl]-6,10-diméthyl-3,4-dihydro-2H,8H-chroméno[6,7-e][1,3]oxazin-8-one [French] [ACD/IUPAC Name]
7-Ethyl-3-[2-(2-fluorphenyl)ethyl]-6,10-dimethyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-on [German] [ACD/IUPAC Name]
6-Ethyl-3-[2-(2-fluoro-phenyl)-ethyl]-5,9-dimethyl-3,4-dihydro-2H-1,8-dioxa-3-aza-anthracen-7-one
7-ethyl-3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
7-ethyl-3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-2H,4H-chromeno[6,7-e]1,3-oxazin-8-one
887871-51-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2070.27
ACD/KOC (pH 5.5): 7428.35
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2948.47
ACD/KOC (pH 7.4): 10579.43
Polar Surface Area: 39 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 318.3±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-010  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  4.497
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67284 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.132E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -7.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0890
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6995  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1364
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9797
 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):  6.4E-006 Pa (4.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5788 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.485E+005
      Log Koc:  5.395 

 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 = 2.861 (BCF = 725.9)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+006  hours   (5.762E+004 days)
    Half-Life from Model Lake : 1.509E+007  hours   (6.286E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.00731         1.05         1000       
   Water     4.94            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  10              3.89e+004    0          
     Persistence Time: 5.6e+003 hr

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