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Search term: MF = 'C_{20}H_{28}N_{2}O'
ChemSpider 2D Image | 6-Ethyl-3-[(2-ethylpiperidin-1-yl)methyl]-2-methylquinolin-4-ol | C20H28N2O

6-Ethyl-3-[(2-ethylpiperidin-1-yl)methyl]-2-methylquinolin-4-ol

  • Molecular FormulaC20H28N2O
  • Average mass312.449 Da
  • Monoisotopic mass312.220154 Da
  • ChemSpider ID2071207

More details:

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

4(1H)-Quinolinone, 6-ethyl-3-[(2-ethyl-1-piperidinyl)methyl]-2-methyl- [ACD/Index Name]
4-quinolinol, 6-ethyl-3-[(2-ethyl-1-piperidinyl)methyl]-2-methyl-
6-Ethyl-3-[(2-ethyl-1-piperidinyl)methyl]-2-methyl-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Éthyl-3-[(2-éthyl-1-pipéridinyl)méthyl]-2-méthyl-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Ethyl-3-[(2-ethyl-1-piperidinyl)methyl]-2-methyl-4(1H)-quinolinone [ACD/IUPAC Name]
6-Ethyl-3-[(2-ethylpiperidin-1-yl)methyl]-2-methylquinolin-4-ol
6-ethyl-3-[(2-ethylpiperidin-1-yl)methyl]-2-methyl-1H-quinolin-4-one
6-ethyl-3-[(2-ethylpiperidyl)methyl]-2-methylquinolin-4-ol
UTOOHWPQRGUXJH-UHFFFAOYSA-N

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

Density: 1.0±0.1 g/cm3
Boiling Point: 437.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.2±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 11.80
ACD/KOC (pH 5.5): 30.11
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 315.52
ACD/KOC (pH 7.4): 805.25
Polar Surface Area: 32 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 299.6±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  6.88
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.779 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 :   9.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -9.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2213
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0216  (months      )
   Biowin4 (Primary Survey Model) :   2.9098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1818
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9439
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 14.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  52.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9347 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.053E+004
      Log Koc:  4.022 

 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 = 2.235 (BCF = 171.7)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+008  hours   (4.77E+006 days)
    Half-Life from Model Lake : 1.249E+009  hours   (5.204E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       7.39e-005       0.991        1000       
   Water     6.54            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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