ChemSpider 2D Image | 6-Benzyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione | C19H13NO4

6-Benzyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

  • Molecular FormulaC19H13NO4
  • Average mass319.311 Da
  • Monoisotopic mass319.084473 Da
  • ChemSpider ID17999188

More details:

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

2H-Pyrano[3,2-c]quinoline-2,5(6H)-dione, 4-hydroxy-6-(phenylmethyl)- [ACD/Index Name]
6-Benzyl-4-hydroxy-2H-pyrano[3,2-c]chinolin-2,5(6H)-dion [German] [ACD/IUPAC Name]
6-Benzyl-4-hydroxy-2H-pyrano[3,2-c]quinoléine-2,5(6H)-dione [French] [ACD/IUPAC Name]
6-Benzyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione [ACD/IUPAC Name]
6-benzyl-4-hydroxy-5,6-dihydro-2H-pyrano[3,2-c]quinoline-2,5-dione
161185-26-8 [RN]
6-benzyl-4-hydroxy-2H,5H,6H-pyrano[3,2-c]quinoline-2,5-dione
MFCD00100806 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 475.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 241.4±28.7 °C
    Index of Refraction: 1.727
    Molar Refractivity: 86.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 8.24
    ACD/KOC (pH 5.5): 88.43
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.49
    Polar Surface Area: 67 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 73.6±5.0 dyne/cm
    Molar Volume: 216.9±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-014  (Modified Grain method)
    Subcooled liquid VP: 3.24E-012 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):  4427
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2667
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9558  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4243
   Biowin6 (MITI Non-Linear Model):   0.2070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2222
 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):  4.32E-010 Pa (3.24E-012 mm Hg)
  Log Koa (Koawin est  ): 13.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+003 
       Octanol/air (Koa) model:  7.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7557 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.374998 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.084 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    :  91.52
      Log Koc:  1.962 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.257E+011  hours   (2.191E+010 days)
    Half-Life from Model Lake : 5.735E+012  hours   (2.39E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0168          0.819        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 534 hr

    Click to predict properties on the Chemicalize site


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