ChemSpider 2D Image | 2-Furyl[4-(8-nitro-5-quinolinyl)-1-piperazinyl]methanone | C18H16N4O4

2-Furyl[4-(8-nitro-5-quinolinyl)-1-piperazinyl]methanone

  • Molecular FormulaC18H16N4O4
  • Average mass352.344 Da
  • Monoisotopic mass352.117157 Da
  • ChemSpider ID2395125

More details:

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

2-Furyl[4-(8-nitro-5-chinolinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
2-Furyl[4-(8-nitro-5-quinoléinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
2-Furyl[4-(8-nitro-5-quinolinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
2-Furyl[4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
Furan-2-yl-[4-(8-nitro-quinolin-5-yl)-piperazin-1-yl]-methanone
Methanone, 2-furanyl[4-(8-nitro-5-quinolinyl)-1-piperazinyl]- [ACD/Index Name]
115687-13-3 [RN]
2-furyl 4-(8-nitro(5-quinolyl))piperazinyl ketone
5-[4-(2-furoyl)-1-piperazinyl]-8-nitroquinoline
5-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]-8-NITROQUINOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02737814 [DBID]
ZINC04599780 [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: 603.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.5±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.79
    ACD/KOC (pH 5.5): 294.85
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.81
    ACD/KOC (pH 7.4): 295.03
    Polar Surface Area: 95 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 66.5±3.0 dyne/cm
    Molar Volume: 251.8±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-008 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):  119.5
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  712.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.143E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -15.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2797
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9419  (months      )
   Biowin4 (Primary Survey Model) :   3.1484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3372
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2642
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 17.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  5.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1595 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.047E+005
      Log Koc:  5.020 

 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 = 0.482 (BCF = 3.031)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.003E+014  hours   (1.251E+013 days)
    Half-Life from Model Lake : 3.276E+015  hours   (1.365E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       4.3e-009        2.67         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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