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ChemSpider 2D Image | Ethyl 2-{[(4-benzyl-1-piperidinyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate | C21H27N3O3S

Ethyl 2-{[(4-benzyl-1-piperidinyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC21H27N3O3S
  • Average mass401.522 Da
  • Monoisotopic mass401.177307 Da
  • ChemSpider ID1179066

More details:






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

2-{[2-(4-Benzyl-1-pipéridinyl)acétyl]amino}-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-[[2-[4-(phenylmethyl)-1-piperidinyl]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(4-benzyl-1-piperidinyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(4-benzyl-1-piperidinyl)acetyl]amino}-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
573709-19-0 [RN]
AC1LRD4G
AGN-PC-0K4Z2V
AKOS003770056
AKOS005490247
c21h27n3o3s
More...

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: 1.599
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 9.72
ACD/KOC (pH 5.5): 49.24
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 169.47
ACD/KOC (pH 7.4): 858.78
Polar Surface Area: 100 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 327.7±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-010 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):  0.2312
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.313E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -14.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9729
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0154  (months      )
   Biowin4 (Primary Survey Model) :   3.2827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1206
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8555
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 19.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  8.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5105 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.6E+004
      Log Koc:  4.556 

 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 = 3.008 (BCF = 1019)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.59E+013  hours   (1.079E+012 days)
    Half-Life from Model Lake : 2.825E+014  hours   (1.177E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       3.78e-007       2.34         1000       
   Water     6.8             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr




                    

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