ChemSpider 2D Image | N-Ethyl-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]cyclohexanecarboxamide | C19H24N2O2

N-Ethyl-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]cyclohexanecarboxamide

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID577340

More details:

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

Cyclohexanecarboxamide, N-[(1,2-dihydro-2-oxo-3-quinolinyl)methyl]-N-ethyl- [ACD/Index Name]
N-Ethyl-N-[(2-oxo-1,2-dihydro-3-chinolinyl)methyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-Éthyl-N-[(2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
N-Ethyl-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]cyclohexanecarboxamide [ACD/IUPAC Name]
714925-57-2 [RN]
AC1LDA00
CHEMBL1518092
Cyclohexanecarboxylic acid ethyl-(2-hydroxy-quinolin-3-ylmethyl)-amide
HMS2344C18
MolPort-000-771-444
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06012723 [DBID]
MLS000040809 [DBID]
SMR000059833 [DBID]
ZINC00537096 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 535.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.8±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.60
    ACD/KOC (pH 5.5): 1325.60
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 161.58
    ACD/KOC (pH 7.4): 1325.41
    Polar Surface Area: 49 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 274.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  15.47
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0191
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2853
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3431
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 13.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  4.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7474 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8382
      Log Koc:  3.923 

 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 = 1.849 (BCF = 70.6)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.568E+008  hours   (1.487E+007 days)
    Half-Life from Model Lake : 3.893E+009  hours   (1.622E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00168         1.09         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.564           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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