ChemSpider 2D Image | 2-[4-(2-Furyl)-2,6-dioxocyclohexylidene]-1,2-dihydro-4-quinolinolate | C19H14NO4

2-[4-(2-Furyl)-2,6-dioxocyclohexylidene]-1,2-dihydro-4-quinolinolate

  • Molecular FormulaC19H14NO4
  • Average mass320.319 Da
  • Monoisotopic mass320.092834 Da
  • ChemSpider ID17521377
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

1,3-Cyclohexanedione, 5-(2-furanyl)-2-(4-hydroxy-2(1H)-quinolinylidene)-, ion(1-) [ACD/Index Name]
2-[4-(2-Furyl)-2,6-dioxocyclohexyliden]-1,2-dihydro-4-chinolinolat [German] [ACD/IUPAC Name]
2-[4-(2-Furyl)-2,6-dioxocyclohexylidène]-1,2-dihydro-4-quinoléinolate [French] [ACD/IUPAC Name]
2-[4-(2-Furyl)-2,6-dioxocyclohexylidene]-1,2-dihydro-4-quinolinolate [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 478.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 242.9±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 39.70
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-013  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  199.7
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9773 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -15.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5879
   Biowin2 (Non-Linear Model)     :   0.0646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0885
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1557
 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):  9.08E-009 Pa (6.81E-011 mm Hg)
  Log Koa (Koawin est  ): 17.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  1.16E+005 
   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 = 284.1292 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.104 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   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    :  77.97
      Log Koc:  1.892 

 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 = 0.800 (BCF = 6.303)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+014  hours   (9.486E+012 days)
    Half-Life from Model Lake : 2.484E+015  hours   (1.035E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       8.48e-007       0.685        1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement