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ChemSpider 2D Image | ethyl 4-methyl-2-(1-phenylcyclopentaneamido)-1,3-thiazole-5-carboxylate | C19H22N2O3S

ethyl 4-methyl-2-(1-phenylcyclopentaneamido)-1,3-thiazole-5-carboxylate

  • Molecular FormulaC19H22N2O3S
  • Average mass358.455 Da
  • Monoisotopic mass358.135101 Da
  • ChemSpider ID3586534

More details:

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

1024162-41-1 [RN]
4-Méthyl-2-{[(1-phénylcyclopentyl)carbonyl]amino}-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-[[(1-phenylcyclopentyl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
ethyl 4-methyl-2-(1-phenylcyclopentaneamido)-1,3-thiazole-5-carboxylate
Ethyl 4-methyl-2-{[(1-phenylcyclopentyl)carbonyl]amino}-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-2-{[(1-phenylcyclopentyl)carbonyl]amino}-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
4-Methyl-2-[(1-phenyl-cyclopentanecarbonyl)-amino] -thiazole-5-carboxylic acid ethyl ester
4-methyl-2-[(1-phenyl-cyclopentanecarbonyl)-amino]-thiazole-5-carboxylic acid ethyl ester
4-Methyl-2-[(1-phenylcyclopentanecarbonyl)amino]thiazole-5-carboxylic acid ethyl ester
4-Methyl-2-[(1-phenylcyclopentanecarbonyl)amino]-thiazole-5-carboxylic acid ethyl ester
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    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: 1.615
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1201.43
    ACD/KOC (pH 5.5): 5568.02
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 994.35
    ACD/KOC (pH 7.4): 4608.30
    Polar Surface Area: 97 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 283.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-011  (Modified Grain method)
    Subcooled liquid VP: 9.47E-009 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):  0.2108
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -12.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9601
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2281  (months      )
   Biowin4 (Primary Survey Model) :   3.5479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3950
   Biowin6 (MITI Non-Linear Model):   0.1432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0585
 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):  1.26E-006 Pa (9.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  1.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0371 E-12 cm3/molecule-sec
      Half-Life =     0.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.384E+004
      Log Koc:  4.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.282 (BCF = 1916)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.42E+011  hours   (1.008E+010 days)
    Half-Life from Model Lake :  2.64E+012  hours   (1.1E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       2.3e-006        17.1         1000       
   Water     5.46            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.73e+003 hr

    Click to predict properties on the Chemicalize site


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