ChemSpider 2D Image | 5,8-Dimethoxy-1,4-dimethyl-1H-quinolin-2-one | C13H15NO3

5,8-Dimethoxy-1,4-dimethyl-1H-quinolin-2-one

  • Molecular FormulaC13H15NO3
  • Average mass233.263 Da
  • Monoisotopic mass233.105194 Da
  • ChemSpider ID1238825

More details:

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

131451-78-0 [RN]
1H-Quinolin-2-one, 5,8-dimethoxy-1,4-dimethyl-
2(1H)-Quinolinone, 5,8-dimethoxy-1,4-dimethyl- [ACD/Index Name]
5,8-Dimethoxy-1,4-dimethyl-1H-quinolin-2-one
5,8-Dimethoxy-1,4-dimethyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
5,8-Diméthoxy-1,4-diméthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
5,8-Dimethoxy-1,4-dimethyl-2(1H)-quinolinone [ACD/IUPAC Name]
5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one
5,8-dimethoxy-1,4-dimethylhydroquinolin-2-one
More...

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

A3534/0149712 [DBID]
BAS 13027560 [DBID]
ZINC01423886 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.6±27.9 °C
Index of Refraction: 1.548
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.38
ACD/KOC (pH 5.5): 332.24
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.38
ACD/KOC (pH 7.4): 332.25
Polar Surface Area: 39 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 203.1±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-006  (Modified Grain method)
    Subcooled liquid VP: 4.33E-005 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):  760.1
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  770.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -8.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1105
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8709  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5595
   Biowin6 (MITI Non-Linear Model):   0.4180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0416
 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):  0.00577 Pa (4.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  0.00585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1306 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.02
      Log Koc:  1.930 

 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 = 0.729 (BCF = 5.357)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+007  hours   (5.015E+005 days)
    Half-Life from Model Lake : 1.313E+008  hours   (5.471E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.000757        0.945        1000       
   Water     25.8            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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