ChemSpider 2D Image | 9-Bromo-2-(2-furyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C19H14BrN3O2

9-Bromo-2-(2-furyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC19H14BrN3O2
  • Average mass396.237 Da
  • Monoisotopic mass395.026947 Da
  • ChemSpider ID2955353

More details:

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

5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-bromo-2-(2-furanyl)-1,10b-dihydro-5-(4-pyridinyl)- [ACD/Index Name]
9-Brom-2-(2-furyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
9-Bromo-2-(2-furyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
9-Bromo-2-(2-furyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
9-Bromo-2-(2-furyl)-5-(pyridin-4-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
2-bromo-9-(2-furyl)-6-(4-pyridyl)-6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine
627889-59-2 [RN]
8-Bromo-2-furan-2-yl-4-pyridin-4-yl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
9-bromo-2-(furan-2-yl)-5-(pyridin-4-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
9-bromo-2-(furan-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

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

A3545/0150243 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 520.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.9±32.9 °C
    Index of Refraction: 1.743
    Molar Refractivity: 97.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 119.76
    ACD/KOC (pH 5.5): 1019.13
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.66
    ACD/KOC (pH 7.4): 1205.58
    Polar Surface Area: 51 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 241.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  28.01
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  795.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0108
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1296  (months      )
   Biowin4 (Primary Survey Model) :   3.2830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3035
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6429
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.2768 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.738 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.800900 E-17 cm3/molecule-sec
      Half-Life =     0.198 Days (at 7E11 mol/cm3)
      Half-Life =      4.741 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.691E+005
      Log Koc:  5.430 

 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 = 2.331 (BCF = 214.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.089E+007  hours   (1.704E+006 days)
    Half-Life from Model Lake : 4.461E+008  hours   (1.859E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00121         0.629        1000       
   Water     8.9             1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.3             1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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