ChemSpider 2D Image | 3-[2-(4-Methoxyphenyl)ethyl]-10-methyl-6-phenyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one | C27H25NO4

3-[2-(4-Methoxyphenyl)ethyl]-10-methyl-6-phenyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID1397145

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

2H,8H-Pyrano[3,2-g]-1,3-benzoxazin-8-one, 3,4-dihydro-3-[2-(4-methoxyphenyl)ethyl]-10-methyl-6-phenyl- [ACD/Index Name]
3-[2-(4-Methoxyphenyl)ethyl]-10-methyl-6-phenyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-on [German] [ACD/IUPAC Name]
3-[2-(4-Methoxyphenyl)ethyl]-10-methyl-6-phenyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one [ACD/IUPAC Name]
3-[2-(4-Méthoxyphényl)éthyl]-10-méthyl-6-phényl-3,4-dihydro-2H,8H-chroméno[6,7-e][1,3]oxazin-8-one [French] [ACD/IUPAC Name]
3-[2-(4-methoxyphenyl)ethyl]-10-methyl-6-phenyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
853895-75-7 [RN]
AC1LXFPG
AGN-PC-0K91RI
AKOS001516307
HMS1514N03
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_014721 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 594.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.6±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 122.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 6204.91
    ACD/KOC (pH 5.5): 15087.31
    ACD/LogD (pH 7.4): 5.65
    ACD/BCF (pH 7.4): 11528.34
    ACD/KOC (pH 7.4): 28031.27
    Polar Surface Area: 48 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 346.8±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  1.489
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040341 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 :   4.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.897E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0142
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8959  (months      )
   Biowin4 (Primary Survey Model) :   3.1940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1777
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1950
 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):  2.93E-008 Pa (2.2E-010 mm Hg)
  Log Koa (Koawin est  ): 15.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4728 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  9.126E+005
      Log Koc:  5.960 

 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 = 3.042 (BCF = 1101)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+009  hours   (1.08E+008 days)
    Half-Life from Model Lake : 2.828E+010  hours   (1.178E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00652         0.581        1000       
   Water     8.24            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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