ChemSpider 2D Image | 2-Methyl-2-propanyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]-1-piperidinecarboxylate | C17H26N2O4S

2-Methyl-2-propanyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]-1-piperidinecarboxylate

  • Molecular FormulaC17H26N2O4S
  • Average mass354.464 Da
  • Monoisotopic mass354.161316 Da
  • ChemSpider ID5416653

More details:






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

1-Piperidinecarboxylic acid, 4-[5-(ethoxycarbonyl)-4-methyl-2-thiazolyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-[5-(Éthoxycarbonyl)-4-méthyl-1,3-thiazol-2-yl]-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate
[852180-50-8]
4-[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl)piperidine N-BOC protected
4-[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl)piperidine, N-BOC protected
4-[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl)piperidine, N-BOC protected 90%
852180-50-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03880969 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±28.7 °C
Index of Refraction: 1.532
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.32
ACD/KOC (pH 5.5): 2427.48
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.43
ACD/KOC (pH 7.4): 2428.16
Polar Surface Area: 97 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 302.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-007  (Modified Grain method)
    Subcooled liquid VP: 7.1E-006 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):  0.6915
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.361E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7579
   Biowin2 (Non-Linear Model)     :   0.9238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1475  (months      )
   Biowin4 (Primary Survey Model) :   3.4684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1871
   Biowin6 (MITI Non-Linear Model):   0.0816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5518
 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):  0.000947 Pa (7.1E-006 mm Hg)
  Log Koa (Koawin est  ): 15.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3929 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.002E+004
      Log Koc:  4.001 

 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 = 2.839 (BCF = 690.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.409E+009  hours   (1.837E+008 days)
    Half-Life from Model Lake :  4.81E+010  hours   (2.004E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.23e-006       8.73         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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