ChemSpider 2D Image | 7-{(4-Bromophenyl)[(3-hydroxy-2-pyridinyl)amino]methyl}-8-quinolinol | C21H16BrN3O2

7-{(4-Bromophenyl)[(3-hydroxy-2-pyridinyl)amino]methyl}-8-quinolinol

  • Molecular FormulaC21H16BrN3O2
  • Average mass422.275 Da
  • Monoisotopic mass421.042572 Da
  • ChemSpider ID4250175

More details:

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

7-{(4-Bromophényl)[(3-hydroxy-2-pyridinyl)amino]méthyl}-8-quinoléinol [French] [ACD/IUPAC Name]
7-{(4-Bromophenyl)[(3-hydroxy-2-pyridinyl)amino]methyl}-8-quinolinol [ACD/IUPAC Name]
7-{(4-Bromophenyl)[(3-hydroxypyridin-2-yl)amino]methyl}quinolin-8-ol
7-{(4-Bromphenyl)[(3-hydroxy-2-pyridinyl)amino]methyl}-8-chinolinol [German] [ACD/IUPAC Name]
8-Quinolinol, 7-[(4-bromophenyl)[(3-hydroxy-2-pyridinyl)amino]methyl]- [ACD/Index Name]
496013-40-2 [RN]
7-((4-bromophenyl)((3-hydroxypyridin-2-yl)amino)methyl)quinolin-8-ol
7-[(4-bromophenyl)[(3-hydroxypyridin-2-yl)amino]methyl]quinolin-8-ol
7-[(4-bromophenyl)-[(3-hydroxypyridin-2-yl)amino]methyl]quinolin-8-ol
7-{(4-bromophenyl)[(3-hydroxy(2-pyridyl))amino]methyl}quinolin-8-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 675.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 362.1±31.5 °C
    Index of Refraction: 1.763
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 44.72
    ACD/KOC (pH 5.5): 194.14
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 49.69
    ACD/KOC (pH 7.4): 215.73
    Polar Surface Area: 78 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 74.2±3.0 dyne/cm
    Molar Volume: 267.0±3.0 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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-014  (Modified Grain method)
    Subcooled liquid VP: 7.73E-012 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):  2.198
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.721E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -21.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2795
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8936  (months      )
   Biowin4 (Primary Survey Model) :   3.0372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3512
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2487
 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):  1.03E-009 Pa (7.73E-012 mm Hg)
  Log Koa (Koawin est  ): 25.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+003 
       Octanol/air (Koa) model:  4.83E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3939 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.06E+006
      Log Koc:  6.704 

 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 = 2.533 (BCF = 340.9)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.107E+019  hours   (2.545E+018 days)
    Half-Life from Model Lake : 6.662E+020  hours   (2.776E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.68e-011       2.64         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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