ChemSpider 2D Image | Ethyl {2-[(1-piperidinylacetyl)amino]-1,3-thiazol-4-yl}acetate | C14H21N3O3S

Ethyl {2-[(1-piperidinylacetyl)amino]-1,3-thiazol-4-yl}acetate

  • Molecular FormulaC14H21N3O3S
  • Average mass311.400 Da
  • Monoisotopic mass311.130371 Da
  • ChemSpider ID4970751

More details:

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

(2-{[2-(1-Pipéridinyl)acétyl]amino}-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-(1-piperidinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl {2-[(1-piperidinylacetyl)amino]-1,3-thiazol-4-yl}acetate [ACD/IUPAC Name]
ethyl {2-[(piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl}acetate
Ethyl-{2-[(1-piperidinylacetyl)amino]-1,3-thiazol-4-yl}acetat [German] [ACD/IUPAC Name]
[2-(2-Piperidin-1-yl-acetylamino)-thiazol-4-yl]-acetic acid ethyl ester
2-[[2-(1-piperidinyl)acetyl]amino]-4-carbethoxymethylthiazol e
223755-42-8 [RN]
ethyl 2-(2-(2-(piperidin-1-yl)acetamido)thiazol-4-yl)acetate
MFCD06080746

    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: 1.577
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.21
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 72.59
    Polar Surface Area: 100 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 248.1±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  94.71
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36712 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 :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8330
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.1284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4797
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 16.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  9.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2878 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.5
      Log Koc:  2.761 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.145 (BCF = 13.95)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.623E+012  hours   (2.76E+011 days)
    Half-Life from Model Lake : 7.225E+013  hours   (3.01E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.11e-008       2.53         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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