ChemSpider 2D Image | N-Cyclohexyl-2-[(4-methyl-2-quinolinyl)sulfanyl]propanamide | C19H24N2OS

N-Cyclohexyl-2-[(4-methyl-2-quinolinyl)sulfanyl]propanamide

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID20520198

More details:






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

N-Cyclohexyl-2-[(4-methyl-2-chinolinyl)sulfanyl]propanamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[(4-méthyl-2-quinoléinyl)sulfanyl]propanamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-[(4-methyl-2-quinolinyl)sulfanyl]propanamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[(4-methylquinolin-2-yl)sulfanyl]propanamide
Propanamide, N-cyclohexyl-2-[(4-methyl-2-quinolinyl)thio]- [ACD/Index Name]
C19H24N2OS
N-cyclohexyl-2-(4-methyl(2-quinolylthio))propanamide
N-cyclohexyl-2-(4-methylquinolin-2-yl)sulfanylpropanamide
N-cyclohexyl-2-[(4-methyl-2-quinolinyl)thio]propanamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 542.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.7±26.8 °C
Index of Refraction: 1.615
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1372.04
ACD/KOC (pH 5.5): 6123.77
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1375.41
ACD/KOC (pH 7.4): 6138.83
Polar Surface Area: 67 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 280.9±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-010  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.5409
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -10.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.8338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0049
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3868
 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):  2.51E-006 Pa (1.88E-008 mm Hg)
  Log Koa (Koawin est  ): 15.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9064 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.105E+004
      Log Koc:  4.909 

 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 = 3.076 (BCF = 1192)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+009  hours   (6.38E+007 days)
    Half-Life from Model Lake :  1.67E+010  hours   (6.96E+008 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       0.000294        3.3          1000       
   Water     8.61            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  15.8            8.1e+003     0          
     Persistence Time: 2.17e+003 hr




                    

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