ChemSpider 2D Image | [2-(5-Methyl-2-furyl)-4-quinolinyl][4-(4-nitrophenyl)-1-piperazinyl]methanone | C25H22N4O4

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

  • Molecular FormulaC25H22N4O4
  • Average mass442.467 Da
  • Monoisotopic mass442.164093 Da
  • ChemSpider ID2206244

More details:






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

[2-(5-Methyl-2-furyl)-4-chinolinyl][4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[2-(5-Méthyl-2-furyl)-4-quinoléinyl][4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[2-(5-Methyl-2-furyl)-4-quinolinyl][4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[2-(5-Methyl-2-furyl)quinolin-4-yl][4-(4-nitrophenyl)piperazin-1-yl]methanone
Methanone, [2-(5-methyl-2-furanyl)-4-quinolinyl][4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
[2-(5-methylfuran-2-yl)quinolin-4-yl][4-(4-nitrophenyl)piperazin-1-yl]methanone
[2-(5-methylfuran-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
[2-(5-Methyl-furan-2-yl)-quinolin-4-yl]-[4-(4-nitro-phenyl)-piperazin-1-yl]-methanone
2-(5-methyl-2-furyl)-4-{[4-(4-nitrophenyl)-1-piperazinyl]carbonyl}quinoline
2-(5-METHYLFURAN-2-YL)-4-[4-(4-NITROPHENYL)PIPERAZINE-1-CARBONYL]QUINOLINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 687.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.4±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 529.26
ACD/KOC (pH 5.5): 3096.77
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 530.53
ACD/KOC (pH 7.4): 3104.16
Polar Surface Area: 95 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 333.3±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-014  (Modified Grain method)
    Subcooled liquid VP: 1.44E-011 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):  0.2162
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.406E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -16.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2914
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6679  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5393
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9223
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 20.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  2.38E+008 
   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 = 158.5004 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 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    :  1.049E+006
      Log Koc:  6.021 

 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 = 2.452 (BCF = 283.1)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.973E+015  hours   (1.655E+014 days)
    Half-Life from Model Lake : 4.334E+016  hours   (1.806E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       6.1e-008        1.62         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.15            3.89e+004    0          
     Persistence Time: 8.19e+003 hr




                    

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