ChemSpider 2D Image | Ethyl 3-{3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-7-yl}propanoate | C26H28FNO5

Ethyl 3-{3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-7-yl}propanoate

  • Molecular FormulaC26H28FNO5
  • Average mass453.503 Da
  • Monoisotopic mass453.195160 Da
  • ChemSpider ID20307459

More details:

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

2H,8H-Pyrano[3,2-g]-1,3-benzoxazine-7-propanoic acid, 3-[2-(2-fluorophenyl)ethyl]-3,4-dihydro-6,10-dimethyl-8-oxo-, ethyl ester [ACD/Index Name]
3-{3-[2-(2-Fluorophényl)éthyl]-6,10-diméthyl-8-oxo-3,4-dihydro-2H,8H-chroméno[6,7-e][1,3]oxazin-7-yl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-7-yl}propanoate [ACD/IUPAC Name]
Ethyl-3-{3-[2-(2-fluorphenyl)ethyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-7-yl}propanoat [German] [ACD/IUPAC Name]
3-{3-[2-(2-Fluoro-phenyl)-ethyl]-5,9-dimethyl-7-oxo-3,4-dihydro-2H,7H-1,8-dioxa-3-aza-anthracen-6-yl}-propionic acid ethyl ester
887871-70-7 [RN]
ethyl 3-(3-(2-fluorophenethyl)-6,10-dimethyl-8-oxo-2,3,4,8-tetrahydrochromeno[6,7-e][1,3]oxazin-7-yl)propanoate
ethyl 3-{3-[2-(2-fluorophenyl)ethyl]-6,10-dimethyl-8-oxo-2H,4H-chromeno[6,7-e]1,3-oxazin-7-yl}propanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.2±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: 305.9±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3142.95
ACD/KOC (pH 5.5): 10062.38
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4404.52
ACD/KOC (pH 7.4): 14101.41
Polar Surface Area: 65 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 371.3±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-012  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  0.2224
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -10.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1060
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6078  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3676
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8703
 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):  7.45E-008 Pa (5.59E-010 mm Hg)
  Log Koa (Koawin est  ): 15.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.3 
       Octanol/air (Koa) model:  1.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.9746 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  2.727E+005
      Log Koc:  5.436 

 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 = 3.638 (BCF = 4350)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.881E+008  hours   (2.451E+007 days)
    Half-Life from Model Lake : 6.416E+009  hours   (2.673E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.00126         0.252        1000       
   Water     2.28            4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  40.1            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

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