ChemSpider 2D Image | 5,8-Dimethoxy-4-methyl-2(1H)-quinolinone | C12H13NO3

5,8-Dimethoxy-4-methyl-2(1H)-quinolinone

  • Molecular FormulaC12H13NO3
  • Average mass219.236 Da
  • Monoisotopic mass219.089539 Da
  • ChemSpider ID236653

More details:






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

2(1H)-Quinolinone, 5,8-dimethoxy-4-methyl- [ACD/Index Name]
5,8-Dimethoxy-4-methyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
5,8-Diméthoxy-4-méthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
5,8-Dimethoxy-4-methyl-2(1H)-quinolinone [ACD/IUPAC Name]
5,8-dimethoxy-4-methylquinolin-2(1H)-one
2(1H)-QUINOLINONE,5,8-DIMETHOXY-4-METHYL-
23947-41-3 [RN]
24040-51-5 [RN]
5,8-dimethoxy-4-methyl-1H-quinolin-2-one
5,8-dimethoxy-4-methyl-2-quinolinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/34583003 [DBID]
NSC109761 [DBID]
TimTec1_003888 [DBID]
ZERO/005813 [DBID]
ZINC01824287 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.84
ACD/KOC (pH 5.5): 306.00
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.83
ACD/KOC (pH 7.4): 305.76
Polar Surface Area: 48 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 188.1±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  643.2
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.669E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -9.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1171
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6008
   Biowin6 (MITI Non-Linear Model):   0.5137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1211
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.2102 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.05
      Log Koc:  1.826 

 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 = 0.862 (BCF = 7.279)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+008  hours   (9.951E+006 days)
    Half-Life from Model Lake : 2.605E+009  hours   (1.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       3.7e-005        0.714        1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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