ChemSpider 2D Image | MFCD01542653 | C22H18BrN3O

MFCD01542653

  • Molecular FormulaC22H18BrN3O
  • Average mass420.302 Da
  • Monoisotopic mass419.063324 Da
  • ChemSpider ID2375391

More details:

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

332062-04-1 [RN]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-bromo-1,10b-dihydro-2-(4-methylphenyl)-5-(4-pyridinyl)- [ACD/Index Name]
9-Brom-2-(4-methylphenyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
9-Bromo-1,10b-dihydro-2-(4-methylphenyl)-5-(4-pyridinyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine
9-Bromo-2-(4-methylphenyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
9-Bromo-2-(4-méthylphényl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
MFCD01542653
12-bromo-4-(4-methylphenyl)-7-(pyridin-4-yl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(13),4,9,11-tetraene
2-bromo-9-(4-methylphenyl)-6-(4-pyridyl)-6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine
8-BR-4-PYRIDIN-4-YL-2-P-TOLYL-1,9B-2H-5-OXA-3,3A-DIAZA-CYCLOPENTA(A)NAPHTHALENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12407136 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 544.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.8±32.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 110.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 778.45
    ACD/KOC (pH 5.5): 3887.94
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 923.83
    ACD/KOC (pH 7.4): 4614.00
    Polar Surface Area: 38 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 282.4±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  1.959
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.036 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 :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.759E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0540
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0016  (months      )
   Biowin4 (Primary Survey Model) :   3.1797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3254
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1757
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  24.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.2926 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.387 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
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.039E+005
      Log Koc:  5.905 

 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 = 3.238 (BCF = 1730)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.811E+007  hours   (1.588E+006 days)
    Half-Life from Model Lake : 4.157E+008  hours   (1.732E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00484         0.789        1000       
   Water     6.45            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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