ChemSpider 2D Image | 3-Cyclohexyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide | C19H24N2OS

3-Cyclohexyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID758608

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

3-Cyclohexyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-(5-méthyl-4-phényl-1,3-thiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-(5-methyl-4-phenyl-2-thiazolyl)- [ACD/Index Name]
352679-25-5 [RN]
3-cyclohexyl-N-(5-methyl-4-phenyl(1,3-thiazol-2-yl))propanamide
3-Cyclohexyl-N-(5-methyl-4-phenyl-thiazol-2-yl)-propionamide
AC1LHT0W
AGN-PC-0JXB1W
AKOS003254404
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11988052 [DBID]
BIM-0028516.P001 [DBID]
CBMicro_028485 [DBID]
ZINC00433765 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.592
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 5.87
    ACD/BCF (pH 5.5): 16918.86
    ACD/KOC (pH 5.5): 36989.95
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16820.73
    ACD/KOC (pH 7.4): 36775.41
    Polar Surface Area: 70 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 285.8±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) =  6.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  513.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
        Subcooled liquid VP: 1.26E-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):  0.02784
           log Kow used: 6.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.42959 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.19E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.677E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.41  (KowWin est)
      Log Kaw used:  -10.313  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.723
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9841
       Biowin2 (Non-Linear Model)     :   0.9681
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3662  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1540
       Biowin6 (MITI Non-Linear Model):   0.0373
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8712
     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):  1.68E-006 Pa (1.26E-008 mm Hg)
      Log Koa (Koawin est  ): 16.723
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.79 
           Octanol/air (Koa) model:  1.3E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.985 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.9407 E-12 cm3/molecule-sec
          Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.129 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.003E+005
          Log Koc:  5.001 
    
     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 = 4.238 (BCF = 1.729e+004)
           log Kow used: 6.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.917E+008  hours   (3.715E+007 days)
        Half-Life from Model Lake : 9.728E+009  hours   (4.053E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.30  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.52  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       0.00044         12.3         1000       
       Water     2.32            900          1000       
       Soil      43.8            1.8e+003     1000       
       Sediment  53.9            8.1e+003     0          
         Persistence Time: 3.75e+003 hr
    
    
    
    
                        

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