ChemSpider 2D Image | 5-(4-tert-butylphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C28H30N2O2

5-(4-tert-butylphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC28H30N2O2
  • Average mass426.550 Da
  • Monoisotopic mass426.230713 Da
  • ChemSpider ID3721228

More details:

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

2-(4-Ethoxyphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
2-(4-Ethoxyphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
2-(4-Éthoxyphényl)-5-[4-(2-méthyl-2-propanyl)phényl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5-(4-tert-butylphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 5-[4-(1,1-dimethylethyl)phenyl]-2-(4-ethoxyphenyl)-1,10b-dihydro- [ACD/Index Name]
1-{6-[4-(tert-butyl)phenyl](6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-9-yl)}-4-ethoxybenzene
385389-24-2 [RN]
4-(4-tert-Butyl-phenyl)-2-(4-ethoxy-phenyl)-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
5-(4-tert-butylphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
AC1NC0JH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-845/41779843 [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: 563.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±32.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 128.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 12206.80
    ACD/KOC (pH 5.5): 28482.89
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13456.69
    ACD/KOC (pH 7.4): 31399.35
    Polar Surface Area: 34 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 370.8±7.0 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) =  8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-011  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  0.0001301
       log Kow used: 8.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.140E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.44  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6244
   Biowin2 (Non-Linear Model)     :   0.4317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9282  (months      )
   Biowin4 (Primary Survey Model) :   3.2331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0511
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6334
 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):  8.91E-007 Pa (6.68E-009 mm Hg)
  Log Koa (Koawin est  ): 15.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  1.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.0630 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.978E+007
      Log Koc:  7.296 

 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 = 2.839 (BCF = 690.9)
       log Kow used: 8.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+006  hours   (4.622E+004 days)
    Half-Life from Model Lake :  1.21E+007  hours   (5.043E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0124          1.36         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

    Click to predict properties on the Chemicalize site


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