ChemSpider 2D Image | 2-Ethyl-6-fluoro-3-methyl-N-(2-methylcyclohexyl)-4-quinolinecarboxamide | C20H25FN2O

2-Ethyl-6-fluoro-3-methyl-N-(2-methylcyclohexyl)-4-quinolinecarboxamide

  • Molecular FormulaC20H25FN2O
  • Average mass328.424 Da
  • Monoisotopic mass328.195099 Da
  • ChemSpider ID2435718

More details:

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

2-Ethyl-6-fluor-3-methyl-N-(2-methylcyclohexyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-Éthyl-6-fluoro-3-méthyl-N-(2-méthylcyclohexyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-Ethyl-6-fluoro-3-methyl-N-(2-methylcyclohexyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-ethyl-6-fluoro-3-methyl-N-(2-methylcyclohexyl)- [ACD/Index Name]
2-ethyl-6-fluoro-3-methyl-N-(2-methylcyclohexyl)cinchoninamide
2-ETHYL-6-FLUORO-3-METHYL-N-(2-METHYLCYCLOHEXYL)QUINOLINE-4-CARBOXAMIDE
2-Ethyl-6-fluoro-3-methyl-quinoline-4-carboxylic acid (2-methyl-cyclohexyl)-amide

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

ASN 04261870 [DBID]
MLS000555300 [DBID]
SMR000172732 [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: 457.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.6±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3113.91
ACD/KOC (pH 5.5): 10919.10
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3212.96
ACD/KOC (pH 7.4): 11266.45
Polar Surface Area: 42 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 287.4±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-010  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  0.08816
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.716E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -9.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1007
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8625  (months      )
   Biowin4 (Primary Survey Model) :   3.4557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0059
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0719
 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):  8.33E-006 Pa (6.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  1.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0782 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.248E+004
      Log Koc:  4.720 

 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 = 3.787 (BCF = 6119)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+008  hours   (1.562E+007 days)
    Half-Life from Model Lake :  4.09E+009  hours   (1.704E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.000158        6.1          1000       
   Water     2.86            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.92e+003 hr

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