ChemSpider 2D Image | N-Cyclohexyl-2-(5-methyl-2-furyl)-4-quinolinecarboxamide | C21H22N2O2

N-Cyclohexyl-2-(5-methyl-2-furyl)-4-quinolinecarboxamide

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID786366

More details:

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

4-Quinolinecarboxamide, N-cyclohexyl-2-(5-methyl-2-furanyl)- [ACD/Index Name]
N-Cyclohexyl-2-(5-methyl-2-furyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(5-méthyl-2-furyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-(5-methyl-2-furyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(5-methyl-2-furyl)quinoline-4-carboxamide
2-(5-Methyl-furan-2-yl)-quinoline-4-carboxylic acid cyclohexylamide
541538-38-9 [RN]
MFCD03366828
N-cyclohexyl[2-(5-methyl(2-furyl))(4-quinolyl)]carboxamide
N-cyclohexyl-2-(5-methylfuran-2-yl)quinoline-4-carboxamide

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

ZINC00476871 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.2±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 98.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1245.47
    ACD/KOC (pH 5.5): 5715.27
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1247.46
    ACD/KOC (pH 7.4): 5724.44
    Polar Surface Area: 55 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 275.1±5.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 3.5E-009 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):  0.2269
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.363E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -11.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.8218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0539
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3322
 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):  4.67E-007 Pa (3.5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43 
       Octanol/air (Koa) model:  1.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.9945 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.231E+005
      Log Koc:  5.090 

 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 = 3.384 (BCF = 2422)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+010  hours   (4.671E+008 days)
    Half-Life from Model Lake : 1.223E+011  hours   (5.096E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000198        2.16         1000       
   Water     6.56            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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