ChemSpider 2D Image | 1,4-Dimethyl-2-Quinolone | C11H11NO

1,4-Dimethyl-2-Quinolone

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID87778

More details:

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

1,4-Dimethyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1,4-Diméthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
1,4-Dimethyl-2(1H)-quinolinone [ACD/IUPAC Name]
1,4-Dimethyl-2-Quinolone
1,4-Dimethylquinolin-2(1H)-one
2(1H)-Quinolinone, 1,4-dimethyl- [ACD/Index Name]
2584-47-6 [RN]
MFCD01013782 [MDL number]
"1,4-DIMETHYLQUINOLIN-2-ONE"
[2584-47-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6WT6AG3ZQJ [DBID]
CCRIS 4693 [DBID]
NSC 108420 [DBID]
NSC108420 [DBID]
ZINC00032147 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 260.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.3±13.0 °C
    Index of Refraction: 1.573
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.50
    ACD/KOC (pH 5.5): 236.00
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.50
    ACD/KOC (pH 7.4): 236.00
    Polar Surface Area: 20 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 155.1±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000625 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):  2123
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2584.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8752
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7622  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3633
   Biowin6 (MITI Non-Linear Model):   0.2609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3462
 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):  0.0833 Pa (0.000625 mm Hg)
  Log Koa (Koawin est  ): 7.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7821 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 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): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161
      Log Koc:  2.207 

 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 = 0.604 (BCF = 4.021)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.635E+004  hours   (1515 days)
    Half-Life from Model Lake : 3.966E+005  hours   (1.653E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.127           1.51         1000       
   Water     32.9            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 454 hr

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