ChemSpider 2D Image | 6-Bromo-N-(2-pyridinyl)-2-(3-pyridinyl)-4-quinolinecarboxamide | C20H13BrN4O

6-Bromo-N-(2-pyridinyl)-2-(3-pyridinyl)-4-quinolinecarboxamide

  • Molecular FormulaC20H13BrN4O
  • Average mass405.247 Da
  • Monoisotopic mass404.027252 Da
  • ChemSpider ID1660378

More details:

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

4-Quinolinecarboxamide, 6-bromo-N-2-pyridinyl-2-(3-pyridinyl)- [ACD/Index Name]
6-Brom-N-(2-pyridinyl)-2-(3-pyridinyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Bromo-N-(2-pyridinyl)-2-(3-pyridinyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Bromo-N-(2-pyridinyl)-2-(3-pyridinyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
6-Bromo-2-pyridin-3-yl-quinoline-4-carboxylic acid pyridin-2-ylamide
6-bromo-N-(pyridin-2-yl)-2-(pyridin-3-yl)quinoline-4-carboxamide
6-bromo-N-2-pyridinyl-2-(3-pyridinyl)-4-quinolinecarboxamide
MFCD05999489

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

MLS000582184 [DBID]
SMR000200719 [DBID]
ZINC02867756 [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: 547.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.0±30.1 °C
Index of Refraction: 1.730
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 147.14
ACD/KOC (pH 5.5): 1239.18
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.66
ACD/KOC (pH 7.4): 1235.09
Polar Surface Area: 68 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 263.6±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  2.016
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.935E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -18.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3453
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6851  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1685
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4052
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 22.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  3.6E+009 
   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 =   6.4015 E-12 cm3/molecule-sec
      Half-Life =     1.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.518E+005
      Log Koc:  5.401 

 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 = 2.139 (BCF = 137.8)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+017  hours   (6.004E+015 days)
    Half-Life from Model Lake : 1.572E+018  hours   (6.549E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       2.18e-010       40.1         1000       
   Water     4.44            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.821           3.89e+004    0          
     Persistence Time: 7.82e+003 hr

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