ChemSpider 2D Image | 6-tert-butyl-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine | C20H25NO2

6-tert-butyl-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID820436

More details:

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

6-tert-butyl-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine
6-tert-butyl-3-(4-ethoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazine
846593-40-6 [RN]

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

ZINC00540467 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 149.0±17.3 °C
    Index of Refraction: 1.556
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4806.89
    ACD/KOC (pH 5.5): 15011.51
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4831.83
    ACD/KOC (pH 7.4): 15089.38
    Polar Surface Area: 22 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 289.8±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-007  (Modified Grain method)
    Subcooled liquid VP: 8.98E-006 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):  0.0667
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -4.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4739
   Biowin2 (Non-Linear Model)     :   0.2967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9278  (months      )
   Biowin4 (Primary Survey Model) :   3.1112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2315
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3046
 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):  0.0012 Pa (8.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.083 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.5479 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.395E+004
      Log Koc:  4.145 

 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 = 3.987 (BCF = 9700)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1880  hours   (78.35 days)
    Half-Life from Model Lake : 2.066E+004  hours   (860.9 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0136          1.13         1000       
   Water     2.75            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 3.89e+003 hr

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