ChemSpider 2D Image | 3-Benzyl-2-hydroxy-6-methoxy-4(1H)-quinolinone | C17H15NO3

3-Benzyl-2-hydroxy-6-methoxy-4(1H)-quinolinone

  • Molecular FormulaC17H15NO3
  • Average mass281.306 Da
  • Monoisotopic mass281.105194 Da
  • ChemSpider ID4884066

More details:

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

3-Benzyl-2-hydroxy-6-methoxy-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Benzyl-2-hydroxy-6-méthoxy-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Benzyl-2-hydroxy-6-methoxy-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 2-hydroxy-6-methoxy-3-(phenylmethyl)- [ACD/Index Name]
2(1H)-Quinolinone, 4-hydroxy-6-methoxy-3-(phenylmethyl)-
3-benzyl-4-hydroxy-6-methoxy-1,2-dihydroquinolin-2-one
3-BENZYL-4-HYDROXY-6-METHOXY-1H-QUINOLIN-2-ONE
4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one

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

A3986/0169822 [DBID]
ZINC04626259 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 239.2±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 39.05
ACD/KOC (pH 5.5): 333.92
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.22
Polar Surface Area: 59 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 217.4±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.71E-009 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):  71.43
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8142 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 :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.311E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8601
   Biowin2 (Non-Linear Model)     :   0.9165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2021
   Biowin6 (MITI Non-Linear Model):   0.0570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2695
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  27.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4859 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.022 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.44
      Log Koc:  1.511 

 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 = 0.573 (BCF = 3.74)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.116E+009  hours   (3.382E+008 days)
    Half-Life from Model Lake : 8.853E+010  hours   (3.689E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000405        3.09         1000       
   Water     14.2            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.185           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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