1-Allyl-2-hydroxy-N-(2-hydroxy-4-oxo-1,4-dihydro-3-quinolinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide

Molecular FormulaC₂₂H₁₇N₃O₅
Average mass403.388 Da
Monoisotopic mass403.116821 Da
ChemSpider ID1167691

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Names and Synonyms

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

1-Allyl-2-hydroxy-N-(2-hydroxy-4-oxo-1,4-dihydro-3-chinolinyl)-4-oxo-1,4-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]

1-Allyl-2-hydroxy-N-(2-hydroxy-4-oxo-1,4-dihydro-3-quinoléinyl)-4-oxo-1,4-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]

1-Allyl-2-hydroxy-N-(2-hydroxy-4-oxo-1,4-dihydro-3-quinolinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]

3-Quinolinecarboxamide, N-(1,4-dihydro-2-hydroxy-4-oxo-3-quinolinyl)-1,4-dihydro-2-hydroxy-4-oxo-1-(2-propen-1-yl)- [ACD/Index Name]

1-allyl-N-(2,4-dihydroxyquinolin-3-yl)-2-hydroxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

2-hydroxy-N-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-4-oxo-1-(prop-2-en-1-yl)-1,4-dihydroquinoline-3-carboxamide

4-hydroxy-N-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-2-oxo-1-prop-2-enylquinoline-3-carboxamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.5±0.1 g/cm³
Boiling Point:	593.4±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	93.0±3.0 kJ/mol
Flash Point:	312.7±30.1 °C
Index of Refraction:	1.747
Molar Refractivity:	107.0±0.4 cm³
#H bond acceptors:	8
#H bond donors:	4
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	1.72
ACD/LogD (pH 5.5):	0.25
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	9.53
ACD/LogD (pH 7.4):	-1.52
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	119 Å²
Polarizability:	42.4±0.5 10^-24cm³
Surface Tension:	84.3±5.0 dyne/cm
Molar Volume:	263.2±5.0 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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-021  (Modified Grain method)
    Subcooled liquid VP: 9.8E-018 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):  317.3
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -20.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6578
   Biowin2 (Non-Linear Model)     :   0.0558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1387  (months      )
   Biowin4 (Primary Survey Model) :   3.2892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0876
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5607
 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):  1.31E-015 Pa (9.8E-018 mm Hg)
  Log Koa (Koawin est  ): 21.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+009 
       Octanol/air (Koa) model:  1.94E+009 
   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 = 127.9316 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.400000 E-17 cm3/molecule-sec
      Half-Life =     0.212 Days (at 7E11 mol/cm3)
      Half-Life =      5.093 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = -0.671 (BCF = 0.2132)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+019  hours   (1.175E+018 days)
    Half-Life from Model Lake : 3.076E+020  hours   (1.282E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.37e-005       1.44         1000       
   Water     41.5            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site

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1-Allyl-2-hydroxy-N-(2-hydroxy-4-oxo-1,4-dihydro-3-quinolinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxamide

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