ChemSpider 2D Image | MFCD01932365 | C24H21FN2O3

MFCD01932365

  • Molecular FormulaC24H21FN2O3
  • Average mass404.434 Da
  • Monoisotopic mass404.153625 Da
  • ChemSpider ID2647418

More details:

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

2-(3,4-Dimethoxyphenyl)-5-(4-fluorophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-5-(4-fluorophényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-5-(4-fluorphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,10b-dihydro- [ACD/Index Name]
MFCD01932365
2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
2-(3,4-DIMETHOXYPHENYL)-5-(4-F-PH)-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZINE
330209-48-8 [RN]
4-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(13),4,9,11-tetraene
4-[6-(4-fluorophenyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-9-yl)]-1,2-dimethoxybenzene

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

EU-0037377 [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: 541.7±60.0 °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: 281.4±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 273.07
    ACD/KOC (pH 5.5): 1906.93
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 284.58
    ACD/KOC (pH 7.4): 1987.27
    Polar Surface Area: 43 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 312.3±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-010  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  0.03187
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -9.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1407
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2034
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1074
 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):  3.95E-006 Pa (2.96E-008 mm Hg)
  Log Koa (Koawin est  ): 14.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.6197 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.777E+006
      Log Koc:  6.891 

 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 = 3.768 (BCF = 5858)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.376E+007  hours   (2.24E+006 days)
    Half-Life from Model Lake : 5.865E+008  hours   (2.444E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.000908        1.31         1000       
   Water     1.52            4.32e+003    1000       
   Soil      62.6            8.64e+003    1000       
   Sediment  35.9            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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