ChemSpider 2D Image | 1-(6-Bromo-3-methyl-4-phenyl-pyrazolo[3,4-b]quinolin-1-yl)-ethanone | C19H14BrN3O

1-(6-Bromo-3-methyl-4-phenyl-pyrazolo[3,4-b]quinolin-1-yl)-ethanone

  • Molecular FormulaC19H14BrN3O
  • Average mass380.238 Da
  • Monoisotopic mass379.032013 Da
  • ChemSpider ID944887

More details:

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

1-(6-Brom-3-methyl-4-phenyl-1H-pyrazolo[3,4-b]chinolin-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(6-Bromo-3-méthyl-4-phényl-1H-pyrazolo[3,4-b]quinoléin-1-yl)éthanone [French] [ACD/IUPAC Name]
1-(6-Bromo-3-methyl-4-phenyl-1H-pyrazolo[3,4-b]quinolin-1-yl)ethanone [ACD/IUPAC Name]
1-(6-Bromo-3-methyl-4-phenyl-pyrazolo[3,4-b]quinolin-1-yl)-ethanone
Ethanone, 1-(6-bromo-3-methyl-4-phenyl-1H-pyrazolo[3,4-b]quinolin-1-yl)- [ACD/Index Name]
1-(6-bromo-3-methyl-4-phenyl-1h-pyrazolo[3,4-b]quinolin-1-yl)ethan-1-one
1-(6-bromo-3-methyl-4-phenylpyrazolo[3,4-b]quinolin-1-yl)ethanone
1-{6-bromo-3-methyl-4-phenyl-1H-pyrazolo[3,4-b]quinolin-1-yl}ethan-1-one
1-acetyl-6-bromo-3-methyl-4-phenyl-1H-pyrazolo[3,4-b]quinoline
1-acetyl-6-bromo-3-methyl-4-phenylpyrazolo[5,4-b]quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2177/0091480 [DBID]
BAS 00163825 [DBID]
BIM-0014185.P001 [DBID]
CBMicro_014298 [DBID]
EU-0085609 [DBID]
ZINC00842134 [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: 555.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.7±32.9 °C
    Index of Refraction: 1.703
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2234.07
    ACD/KOC (pH 5.5): 8687.19
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2234.08
    ACD/KOC (pH 7.4): 8687.24
    Polar Surface Area: 48 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 252.7±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.01993
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.1554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1700  (months      )
   Biowin4 (Primary Survey Model) :   3.0820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1447
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1605
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7410 E-12 cm3/molecule-sec
      Half-Life =     1.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.021E+004
      Log Koc:  4.604 

 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 = 3.085 (BCF = 1217)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+009  hours   (6.796E+007 days)
    Half-Life from Model Lake : 1.779E+010  hours   (7.414E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000342        29.4         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

    Click to predict properties on the Chemicalize site


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