ChemSpider 2D Image | 1-Methyl-2-nonyl-4(1H)-quinolone | C19H27NO

1-Methyl-2-nonyl-4(1H)-quinolone

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID10379616

More details:






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

1-Methyl-2-nonyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Méthyl-2-nonyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Methyl-2-nonyl-4(1H)-quinolinone [ACD/IUPAC Name]
1-Methyl-2-nonyl-4(1H)-quinolone
4(1H)-Quinolinone, 1-methyl-2-nonyl- [ACD/Index Name]
1-methyl-2-n-nonyl-4(1H)-quinolone
1-methyl-2-nonyl-1,4-dihydroquinolin-4-one
1-methyl-2-nonyl-4-quinolinone
1-Methyl-2-nonylquinolin-4(1H)-one
1-methyl-2-nonylquinolin-4-one
More...

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 391.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 132.6±17.3 °C
Index of Refraction: 1.524
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47300.03
ACD/KOC (pH 5.5): 77217.43
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47350.28
ACD/KOC (pH 7.4): 77299.45
Polar Surface Area: 20 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 288.2±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-007  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.06011
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.173E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -4.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5217
   Biowin2 (Non-Linear Model)     :   0.1328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3311
   Biowin6 (MITI Non-Linear Model):   0.1497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3549
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 10.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7758 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.072 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6211
      Log Koc:  3.793 

 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 = 1.824 (BCF = 66.68)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1148  hours   (47.83 days)
    Half-Life from Model Lake : 1.266E+004  hours   (527.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0773          4.9          1000       
   Water     3.02            900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 2.76e+003 hr




                    

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