ChemSpider 2D Image | 1527642 | C12H13NO

1527642

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID4954097

More details:






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

1527642
2,2,4-Trimethyl-6(2H)-chinolinon [German] [ACD/IUPAC Name]
2,2,4-Triméthyl-6(2H)-quinoléinone [French] [ACD/IUPAC Name]
2,2,4-Trimethyl-6(2H)-quinolinone [ACD/IUPAC Name]
2,2,4-Trimethyl-6(2H)-quinolone
2,2,4-trimethylquinolin-6-one
2,6-Dihydro-2,2,4-trimethyl-6-quinolone
4071-18-5 [RN]
6(2H)-Quinolinone, 2,2,4-trimethyl- [ACD/Index Name]
6(2H)-Quinolone, 2,2,4-trimethyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 286.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 115.7±32.7 °C
Index of Refraction: 1.567
Molar Refractivity: 56.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.23
ACD/KOC (pH 5.5): 287.05
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.64
ACD/KOC (pH 7.4): 293.25
Polar Surface Area: 29 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 173.5±7.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000585  (Modified Grain method)
    Subcooled liquid VP: 0.00246 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):  28.89
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1048 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.989E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4813
   Biowin2 (Non-Linear Model)     :   0.1387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3664
   Biowin6 (MITI Non-Linear Model):   0.1862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4228
 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):  0.328 Pa (0.00246 mm Hg)
  Log Koa (Koawin est  ): 8.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-006 
       Octanol/air (Koa) model:  2.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00033 
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.00225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7506 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  661
      Log Koc:  2.820 

 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 = 2.225 (BCF = 168.1)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      599.3  hours   (24.97 days)
    Half-Life from Model Lake :       6652  hours   (277.2 days)

 Removal In Wastewater Treatment:
    Total removal:              21.89  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.57  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0734          1.67         1000       
   Water     17.5            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.57            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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