ChemSpider 2D Image | N-[2-(Cyclohexylcarbamoyl)phenyl]-1-(methylsulfonyl)-1,2,3,4-tetrahydro-6-quinolinecarboxamide | C24H29N3O4S

N-[2-(Cyclohexylcarbamoyl)phenyl]-1-(methylsulfonyl)-1,2,3,4-tetrahydro-6-quinolinecarboxamide

  • Molecular FormulaC24H29N3O4S
  • Average mass455.570 Da
  • Monoisotopic mass455.187866 Da
  • ChemSpider ID4466850

More details:

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

6-Quinolinecarboxamide, N-[2-[(cyclohexylamino)carbonyl]phenyl]-1,2,3,4-tetrahydro-1-(methylsulfonyl)- [ACD/Index Name]
N-[2-(Cyclohexylcarbamoyl)phenyl]-1-(methylsulfonyl)-1,2,3,4-tetrahydro-6-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[2-(Cyclohexylcarbamoyl)phényl]-1-(méthylsulfonyl)-1,2,3,4-tétrahydro-6-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(Cyclohexylcarbamoyl)phenyl]-1-(methylsulfonyl)-1,2,3,4-tetrahydro-6-quinolinecarboxamide [ACD/IUPAC Name]
MFCD07800430
N-[2-(cyclohexylcarbamoyl)phenyl]-1-(methylsulfonyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
N-[2-(cyclohexylcarbamoyl)phenyl]-1-methanesulfonyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
N-[2-(cyclohexylcarbamoyl)phenyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
N-{2-[(cyclohexylamino)carbonyl]phenyl}-1-(methylsulfonyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
N-cyclohexyl(2-{[1-(methylsulfonyl)(6-1,2,3,4-tetrahydroquinolyl)]carbonylamino}phenyl)carboxamide

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

A4116/0175472 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 123.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 243.49
    ACD/KOC (pH 5.5): 1777.69
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 243.49
    ACD/KOC (pH 7.4): 1777.68
    Polar Surface Area: 104 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 63.5±5.0 dyne/cm
    Molar Volume: 341.8±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-017  (Modified Grain method)
    Subcooled liquid VP: 9.18E-014 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):  0.02937
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -12.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0056
   Biowin2 (Non-Linear Model)     :   0.9241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0091  (months      )
   Biowin4 (Primary Survey Model) :   3.5328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2372
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9697
 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):  1.22E-011 Pa (9.18E-014 mm Hg)
  Log Koa (Koawin est  ): 17.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+005 
       Octanol/air (Koa) model:  1.95E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0142 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5610
      Log Koc:  3.749 

 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 = 3.511 (BCF = 3241)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+011  hours   (5.722E+009 days)
    Half-Life from Model Lake : 1.498E+012  hours   (6.242E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.0479          4.01         1000       
   Water     5.28            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  42.7            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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