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Search term: MF = 'C_{17}H_{23}NO'

ChemSpider 2D Image | 2-Heptyl-1-methyl-4(1H)-quinolinone | C17H23NO

2-Heptyl-1-methyl-4(1H)-quinolinone

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID117768

More details:






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

2-Heptyl-1-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-Heptyl-1-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-Heptyl-1-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 2-heptyl-1-methyl- [ACD/Index Name]
[80554-58-1]
1-Methyl-2-heptyl-4(1H)-quinolinone
2-Heptyl-1-methylquinolin-4(1H)-one
2-HEPTYL-1-METHYLQUINOLIN-4-ONE
80554-58-1 [RN]
85048-88-0 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 362.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 124.0±17.3 °C
Index of Refraction: 1.531
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3925.57
ACD/KOC (pH 5.5): 13000.45
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3930.30
ACD/KOC (pH 7.4): 13016.13
Polar Surface Area: 20 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 255.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-006  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  0.5984
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0323 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 :   4.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -4.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5350
   Biowin2 (Non-Linear Model)     :   0.1857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.1436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4068
 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):  0.00679 Pa (5.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000442 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9497 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.295 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): 0.0249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1826
      Log Koc:  3.261 

 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 = 2.568 (BCF = 369.6)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1919  hours   (79.94 days)
    Half-Life from Model Lake : 2.106E+004  hours   (877.7 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.129           5.18         1000       
   Water     8.61            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  39.4            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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