ChemSpider 2D Image | ethyl 1-((2-chlorothiazol-5-yl)methyl)piperidine-4-carboxylate | C12H17ClN2O2S

ethyl 1-((2-chlorothiazol-5-yl)methyl)piperidine-4-carboxylate

  • Molecular FormulaC12H17ClN2O2S
  • Average mass288.794 Da
  • Monoisotopic mass288.069916 Da
  • ChemSpider ID2044852

More details:

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

1-[(2-Chloro-1,3-thiazol-5-yl)méthyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
453557-58-9 [RN]
4-Piperidinecarboxylic acid, 1-[(2-chloro-5-thiazolyl)methyl]-, ethyl ester [ACD/Index Name]
ethyl 1-((2-chlorothiazol-5-yl)methyl)piperidine-4-carboxylate
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(2-chlor-1,3-thiazol-5-yl)methyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
ethylchlorothiazolylmethylpiperidinecarboxylate
MFCD02187340 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 382.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.3±30.7 °C
    Index of Refraction: 1.561
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 2.81
    ACD/KOC (pH 5.5): 39.28
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 22.64
    ACD/KOC (pH 7.4): 316.06
    Polar Surface Area: 71 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 224.6±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-006  (Modified Grain method)
    Subcooled liquid VP: 5.59E-005 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):  1419
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  641.59 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 :   5.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3966
   Biowin2 (Non-Linear Model)     :   0.2225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2398  (months      )
   Biowin4 (Primary Survey Model) :   3.2067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2118
   Biowin6 (MITI Non-Linear Model):   0.0406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0661
 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):  0.00745 Pa (5.59E-005 mm Hg)
  Log Koa (Koawin est  ): 12.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4676 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3634
      Log Koc:  3.560 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.113 (BCF = 12.96)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+008  hours   (8.177E+006 days)
    Half-Life from Model Lake : 2.141E+009  hours   (8.92E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       3.15e-005       2.51         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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