ChemSpider 2D Image | 3-(4-Ethoxyphenyl)-6-methoxy-3,4-dihydro-2H-1,3-benzoxazine | C17H19NO3

3-(4-Ethoxyphenyl)-6-methoxy-3,4-dihydro-2H-1,3-benzoxazine

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID623936

More details:

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

2H-1,3-Benzoxazine, 3-(4-ethoxyphenyl)-3,4-dihydro-6-methoxy- [ACD/Index Name]
3-(4-Ethoxyphenyl)-6-methoxy-3,4-dihydro-2H-1,3-benzoxazin [German] [ACD/IUPAC Name]
3-(4-Ethoxyphenyl)-6-methoxy-3,4-dihydro-2H-1,3-benzoxazine [ACD/IUPAC Name]
3-(4-Éthoxyphényl)-6-méthoxy-3,4-dihydro-2H-1,3-benzoxazine [French] [ACD/IUPAC Name]
3-(4-Ethoxy-phenyl)-6-methoxy-3,4-dihydro-2H-benzo[e][1,3]oxazine
3-(4-ethoxyphenyl)-6-methoxy-2,4-dihydro-1,3-benzoxazine
333751-59-0 [RN]
AC1LENS4
AGN-PC-0JVCHQ
AKOS000608811
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02989597 [DBID]
ZINC00111255 [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: 455.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 138.8±25.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.76
    ACD/KOC (pH 5.5): 1325.56
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.16
    ACD/KOC (pH 7.4): 1328.84
    Polar Surface Area: 31 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 247.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1.67E-005 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):  3.449
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8011 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8022
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1394  (months      )
   Biowin4 (Primary Survey Model) :   3.3794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4359
   Biowin6 (MITI Non-Linear Model):   0.2383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6332
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 10.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  0.00867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  0.41 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.6671 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6117
      Log Koc:  3.787 

 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 = 2.579 (BCF = 379.1)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.849E+004  hours   (3271 days)
    Half-Life from Model Lake : 8.565E+005  hours   (3.569E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0196          1.06         1000       
   Water     11.3            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  6.32            1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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