ChemSpider 2D Image | N-{4-[4-(2-Methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}cyclopentanecarboxamide | C19H24N2OS


  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID790683

More details:

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

Cyclopentanecarboxamide, N-[4-[4-(1,1-dimethylethyl)phenyl]-2-thiazolyl]- [ACD/Index Name]
N-{4-[4-(2-Methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}cyclopentancarboxamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Methyl-2-propanyl)phenyl]-1,3-thiazol-2-yl}cyclopentanecarboxamide [ACD/IUPAC Name]
N-{4-[4-(2-Méthyl-2-propanyl)phényl]-1,3-thiazol-2-yl}cyclopentanecarboxamide [French] [ACD/IUPAC Name]
438454-32-1 [RN]
Cyclopentanecarboxylic acid [4-(4-tert-butyl-phenyl)-thiazol-2-yl]-amide

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

AK-968/12974177 [DBID]
ZINC00484012 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.598
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4689.62
    ACD/KOC (pH 5.5): 14765.45
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4483.47
    ACD/KOC (pH 7.4): 14116.37
    Polar Surface Area: 70 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 282.0±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) =  6.30
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
        Subcooled liquid VP: 2.64E-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):  0.03464
           log Kow used: 6.30 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.6577 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]:  3.306E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.30  (KowWin est)
      Log Kaw used:  -10.313  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.613
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6174
       Biowin2 (Non-Linear Model)     :   0.3346
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2070  (months      )
       Biowin4 (Primary Survey Model) :   3.4258  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0628
       Biowin6 (MITI Non-Linear Model):   0.0148
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2225
     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):  3.52E-006 Pa (2.64E-008 mm Hg)
      Log Koa (Koawin est  ): 16.613
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.852 
           Octanol/air (Koa) model:  1.01E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.969 
           Mackay model           :  0.986 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  14.7902 E-12 cm3/molecule-sec
          Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.678 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.043E+004
          Log Koc:  4.848 
     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 = 4.152 (BCF = 1.42e+004)
           log Kow used: 6.30 (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:              93.09  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.31  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       0.000138        17.4         1000       
       Water     1.83            1.44e+003    1000       
       Soil      46.6            2.88e+003    1000       
       Sediment  51.6            1.3e+004     0          
         Persistence Time: 5.64e+003 hr

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