ChemSpider 2D Image | Ethyl [(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetate | C8H11NO2S2

Ethyl [(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetate

  • Molecular FormulaC8H11NO2S2
  • Average mass217.308 Da
  • Monoisotopic mass217.023117 Da
  • ChemSpider ID626008

More details:

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

(4-Methyl-thiazol-2-ylsulfanyl)-acetic acid ethyl ester
[(4-Méthyl-1,3-thiazol-2-yl)sulfanyl]acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-methyl-2-thiazolyl)thio]-, ethyl ester [ACD/Index Name]
Ethyl [(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetate [ACD/IUPAC Name]
Ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
ethyl [(4-methyl-1,3-thiazol-2-yl)thio]acetate
ethyl 2-(4-methyl-1,3-thiazol-2-ylthio)acetate
ETHYL 2-[(4-METHYL-1,3-THIAZOL-2-YL)SULFANYL]ACETATE

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

BAS 00529293 [DBID]
TimTec1_002000 [DBID]
ZINC00115884 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 316.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 145.0±28.4 °C
Index of Refraction: 1.560
Molar Refractivity: 55.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.75
ACD/KOC (pH 5.5): 476.92
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.76
ACD/KOC (pH 7.4): 477.07
Polar Surface Area: 93 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 172.2±5.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000216  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  202.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  721.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8729
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7843  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5583
   Biowin6 (MITI Non-Linear Model):   0.5011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5131
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 10.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  0.00656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3007 E-12 cm3/molecule-sec
      Half-Life =     1.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.4
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.323 (BCF = 21.05)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+006  hours   (9.221E+004 days)
    Half-Life from Model Lake : 2.414E+007  hours   (1.006E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00698         40.8         1000       
   Water     18.1            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 759 hr

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