ChemSpider 2D Image | 9-(3,4-Dimethoxybenzyl)-4-ethyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one | C22H23NO5

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

  • Molecular FormulaC22H23NO5
  • Average mass381.422 Da
  • Monoisotopic mass381.157623 Da
  • ChemSpider ID1398903

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-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-9,10-dihydro- [ACD/Index Name]
9-(3,4-Dimethoxybenzyl)-4-ethyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-on [German] [ACD/IUPAC Name]
9-(3,4-Dimethoxybenzyl)-4-ethyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one [ACD/IUPAC Name]
9-(3,4-Diméthoxybenzyl)-4-éthyl-9,10-dihydro-2H,8H-chroméno[8,7-e][1,3]oxazin-2-one [French] [ACD/IUPAC Name]
859126-23-1 [RN]
9-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 542.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.8±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 183.80
    ACD/KOC (pH 5.5): 1397.90
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.46
    ACD/KOC (pH 7.4): 1600.65
    Polar Surface Area: 57 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 307.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-011  (Modified Grain method)
    Subcooled liquid VP: 7.9E-009 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):  28.99
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1937 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 :   8.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -10.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9306
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0673  (months      )
   Biowin4 (Primary Survey Model) :   3.4697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4282
   Biowin6 (MITI Non-Linear Model):   0.1410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4310
 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):  1.05E-006 Pa (7.9E-009 mm Hg)
  Log Koa (Koawin est  ): 14.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85 
       Octanol/air (Koa) model:  32.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.1575 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.92E+004
      Log Koc:  4.899 

 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 = 2.137 (BCF = 137)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+009  hours   (5.439E+007 days)
    Half-Life from Model Lake : 1.424E+010  hours   (5.933E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000668        0.696        1000       
   Water     9.08            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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