ChemSpider 2D Image | MFCD02223816 | C24H21FN2O2

MFCD02223816

  • Molecular FormulaC24H21FN2O2
  • Average mass388.434 Da
  • Monoisotopic mass388.158691 Da
  • ChemSpider ID2384423

More details:

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

5-(4-Ethoxyphenyl)-2-(4-fluorophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5-(4-Éthoxyphényl)-2-(4-fluorophényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5-(4-Ethoxyphenyl)-2-(4-fluorphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-1,10b-dihydro- [ACD/Index Name]
MFCD02223816
327074-47-5 [RN]
4-(4-Ethoxy-phenyl)-2-(4-fluoro-phenyl)-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
4-ethoxy-1-[9-(4-fluorophenyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-6-yl)]benzene
5-(4-ETHOXY-PH)-2-(4-FLUOROPHENYL)-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZINE
5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13772279 [DBID]
BAS 01389170 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 528.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.5±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 109.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1174.39
    ACD/KOC (pH 5.5): 5438.43
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1207.71
    ACD/KOC (pH 7.4): 5592.73
    Polar Surface Area: 34 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 306.7±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-010  (Modified Grain method)
    Subcooled liquid VP: 5.95E-008 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):  0.006466
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.644E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -7.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0164
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8176  (months      )
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0605
 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):  7.93E-006 Pa (5.95E-008 mm Hg)
  Log Koa (Koawin est  ): 14.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  65.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.0214 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.49E+006
      Log Koc:  6.652 

 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 = 4.482 (BCF = 3.031e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.345E+006  hours   (9.772E+004 days)
    Half-Life from Model Lake : 2.559E+007  hours   (1.066E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.00866         1.38         1000       
   Water     1.61            1.44e+003    1000       
   Soil      36.3            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 4.97e+003 hr

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