ChemSpider 2D Image | 3-Benzyl-9-(4-ethoxyphenyl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one | C27H25NO4

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

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID1398906

More details:

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

2H,8H-Pyrano[2,3-f][1,3]benzoxazin-2-one, 9-(4-ethoxyphenyl)-9,10-dihydro-4-methyl-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-9-(4-ethoxyphenyl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-on [German] [ACD/IUPAC Name]
3-Benzyl-9-(4-ethoxyphenyl)-4-methyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one [ACD/IUPAC Name]
3-Benzyl-9-(4-éthoxyphényl)-4-méthyl-9,10-dihydro-2H,8H-chroméno[8,7-e][1,3]oxazin-2-one [French] [ACD/IUPAC Name]
3-benzyl-9-(4-ethoxyphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
7-Benzyl-3-(4-ethoxy-phenyl)-8-methyl-3,4-dihydro-2H-1,5-dioxa-3-aza-phenanthren-6-one
859126-28-6 [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: 643.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.2±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12693.01
    ACD/KOC (pH 5.5): 30101.46
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 12726.78
    ACD/KOC (pH 7.4): 30181.55
    Polar Surface Area: 48 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 345.0±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.0463
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -6.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4803
   Biowin2 (Non-Linear Model)     :   0.4975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0202  (months      )
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0163
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4289
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 12.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 519.9668 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.811 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.547501 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.255 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    :  3.007E+004
      Log Koc:  4.478 

 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 = 3.492 (BCF = 3103)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.822E+005  hours   (1.176E+004 days)
    Half-Life from Model Lake : 3.079E+006  hours   (1.283E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.004           0.237        1000       
   Water     5.82            1.44e+003    1000       
   Soil      49.7            2.88e+003    1000       
   Sediment  44.4            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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