ChemSpider 2D Image | Ethyl thiazole-5-carboxylate | C6H7NO2S

Ethyl thiazole-5-carboxylate

  • Molecular FormulaC6H7NO2S
  • Average mass157.190 Da
  • Monoisotopic mass157.019745 Da
  • ChemSpider ID404035

More details:

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

1,3-Thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
32955-22-9 [RN]
5-Thiazolecarboxylic acid, ethyl ester [ACD/Index Name]
Ethyl 1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl thiazole-5-carboxylate
Ethyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
(e)-ethyl 3-(thiophen-3-yl)acrylate
[32955-22-9] [RN]
3225-74-9 [RN]
344-72-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS019668 [DBID]
AIDS-019668 [DBID]
CCRIS 4693 [DBID]
ZINC04368831 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 235.7±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 96.4±19.8 °C
    Index of Refraction: 1.531
    Molar Refractivity: 39.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.22
    ACD/KOC (pH 5.5): 97.52
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.22
    ACD/KOC (pH 7.4): 97.52
    Polar Surface Area: 67 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 126.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0419  (Modified Grain method)
    Subcooled liquid VP: 0.0614 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):  5265
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -5.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8499  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6545
   Biowin6 (MITI Non-Linear Model):   0.7546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7635
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.19 Pa (0.0614 mm Hg)
  Log Koa (Koawin est  ): 7.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-007 
       Octanol/air (Koa) model:  3.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  0.000306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1143 E-12 cm3/molecule-sec
      Half-Life =     5.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 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 = 0.316 (BCF = 2.069)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.238E+004  hours   (932.5 days)
    Half-Life from Model Lake : 2.443E+005  hours   (1.018E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.631           121          1000       
   Water     32.3            360          1000       
   Soil      67              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 592 hr

    Click to predict properties on the Chemicalize site


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