ChemSpider 2D Image | [2-(5-Methyl-2-furyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone | C23H21N5O2

[2-(5-Methyl-2-furyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC23H21N5O2
  • Average mass399.445 Da
  • Monoisotopic mass399.169525 Da
  • ChemSpider ID865991

More details:

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

[2-(5-Methyl-2-furyl)-4-chinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[2-(5-Méthyl-2-furyl)-4-quinoléinyl][4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[2-(5-Methyl-2-furyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[2-(5-Methyl-2-furyl)quinolin-4-yl][4-(pyrimidin-2-yl)piperazin-1-yl]methanone
Methanone, [2-(5-methyl-2-furanyl)-4-quinolinyl][4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
[2-(5-Methyl-furan-2-yl)-quinolin-4-yl]-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
[2-(5-methylfuran-2-yl)quinolin-4-yl][4-(pyrimidin-2-yl)piperazin-1-yl]methanone
2-(5-methyl(2-furyl))(4-quinolyl) 4-pyrimidin-2-ylpiperazinyl ketone
2-(5-methyl-2-furyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}quinoline
2-(5-METHYLFURAN-2-YL)-4-[4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL]QUINOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41927551 [DBID]
EU-0083453 [DBID]
ZINC00657570 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.4±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 71.89
ACD/KOC (pH 5.5): 699.45
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.40
ACD/KOC (pH 7.4): 860.04
Polar Surface Area: 75 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 307.9±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  7.235
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.369E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -14.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6169
   Biowin2 (Non-Linear Model)     :   0.1655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9326  (months      )
   Biowin4 (Primary Survey Model) :   3.1203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2319
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6128
 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-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 17.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  4.78E+004 
   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 = 157.4714 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 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    :  9.856E+004
      Log Koc:  4.994 

 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 = 1.671 (BCF = 46.91)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.749E+012  hours   (3.229E+011 days)
    Half-Life from Model Lake : 8.454E+013  hours   (3.522E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       5.38e-006       1.63         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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