ChemSpider 2D Image | 2-undecyl-4(1H)-quinolone | C20H29NO

2-undecyl-4(1H)-quinolone

  • Molecular FormulaC20H29NO
  • Average mass299.450 Da
  • Monoisotopic mass299.224915 Da
  • ChemSpider ID8238884

More details:






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

2-Undecyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Undécyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Undecyl-4(1H)-quinolinone [ACD/IUPAC Name]
2-undecyl-4(1H)-quinolone
4(1H)-Quinolinone, 2-undecyl- [ACD/Index Name]
56183-46-1 [RN]
2-undecyl-1,4-dihydroquinolin-4-one
2-undecyl-1H-quinolin-4-one
2-undecyl-4-hydroxyquinoline
4-Hydroxy-2-undecylquinoline

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 417.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 124.0±28.9 °C
Index of Refraction: 1.516
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.40
ACD/LogD (pH 5.5): 7.86
ACD/BCF (pH 5.5): 553288.19
ACD/KOC (pH 5.5): 449058.31
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 553612.06
ACD/KOC (pH 7.4): 449321.19
Polar Surface Area: 29 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 306.2±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 2.87E-006 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):  0.02119
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017897 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 :   7.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.101E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -5.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4865
   Biowin2 (Non-Linear Model)     :   0.1468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3149
   Biowin6 (MITI Non-Linear Model):   0.1559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4263
 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):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  0.455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9049 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.810 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): 0.303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+004
      Log Koc:  4.222 

 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 = 2.159 (BCF = 144.2)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+004  hours   (569 days)
    Half-Life from Model Lake : 1.491E+005  hours   (6213 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.0412          3.15         1000       
   Water     2.28            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 3.07e+003 hr




                    

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