ChemSpider 2D Image | [6-Chloro-2-(2-pyridinyl)-4-quinolinyl][4-(2-furoyl)-1-piperazinyl]methanone | C24H19ClN4O3

[6-Chloro-2-(2-pyridinyl)-4-quinolinyl][4-(2-furoyl)-1-piperazinyl]methanone

  • Molecular FormulaC24H19ClN4O3
  • Average mass446.886 Da
  • Monoisotopic mass446.114563 Da
  • ChemSpider ID1660389

More details:

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

[6-Chlor-2-(2-pyridinyl)-4-chinolinyl][4-(2-furoyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[6-Chloro-2-(2-pyridinyl)-4-quinoléinyl][4-(2-furoyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[6-Chloro-2-(2-pyridinyl)-4-quinolinyl][4-(2-furoyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[6-Chloro-2-(pyridin-2-yl)quinolin-4-yl][4-(2-furoyl)piperazin-1-yl]methanone
Methanone, [6-chloro-2-(2-pyridinyl)-4-quinolinyl][4-(2-furanylcarbonyl)-1-piperazinyl]- [ACD/Index Name]
(6-Chloro-2-pyridin-2-yl-quinolin-4-yl)-[4-(furan-2-carbonyl)-piperazin-1-yl]-methanone
[4-[6-chloro-2-(2-pyridyl)quinoline-4-carbonyl]piperazino]-(2-furyl)methanone
[6-chloro-2-(pyridin-2-yl)quinolin-4-yl][4-(furan-2-ylcarbonyl)piperazin-1-yl]methanone
6-CHLORO-4-[4-(FURAN-2-CARBONYL)PIPERAZINE-1-CARBONYL]-2-(PYRIDIN-2-YL)QUINOLINE
6-chloro-4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-2-(2-pyridinyl)quinoline
More...

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

MLS000051217 [DBID]
SMR000079190 [DBID]
ZINC02867767 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.3±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.81
ACD/KOC (pH 5.5): 423.39
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.83
ACD/KOC (pH 7.4): 423.57
Polar Surface Area: 80 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 323.2±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-014  (Modified Grain method)
    Subcooled liquid VP: 8.05E-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):  82.49
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.695E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -18.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.1668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6824  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2221
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5907
 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):  1.07E-009 Pa (8.05E-012 mm Hg)
  Log Koa (Koawin est  ): 19.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+003 
       Octanol/air (Koa) model:  1.36E+007 
   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 =  90.0332 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 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    :  1.047E+006
      Log Koc:  6.020 

 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 = 0.451 (BCF = 2.824)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.101E+016  hours   (3.792E+015 days)
    Half-Life from Model Lake : 9.928E+017  hours   (4.137E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.95e-008       2.85         1000       
   Water     37.6            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  0.0977          3.89e+004    0          
     Persistence Time: 2.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement