ChemSpider 2D Image | Ethyl [2-({2-[(3-cyano-2-thienyl)amino]-2-oxoethyl}sulfanyl)-1,3-thiazol-4-yl]acetate | C14H13N3O3S3

Ethyl [2-({2-[(3-cyano-2-thienyl)amino]-2-oxoethyl}sulfanyl)-1,3-thiazol-4-yl]acetate

  • Molecular FormulaC14H13N3O3S3
  • Average mass367.466 Da
  • Monoisotopic mass367.011902 Da
  • ChemSpider ID4285519

More details:

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

[2-({2-[(3-Cyano-2-thiényl)amino]-2-oxoéthyl}sulfanyl)-1,3-thiazol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-[(3-cyano-2-thienyl)amino]-2-oxoethyl]thio]-, ethyl ester [ACD/Index Name]
Ethyl [2-({2-[(3-cyano-2-thienyl)amino]-2-oxoethyl}sulfanyl)-1,3-thiazol-4-yl]acetate [ACD/IUPAC Name]
Ethyl-[2-({2-[(3-cyan-2-thienyl)amino]-2-oxoethyl}sulfanyl)-1,3-thiazol-4-yl]acetat [German] [ACD/IUPAC Name]

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

ZINC07507736 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.71
ACD/KOC (pH 5.5): 511.37
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.71
ACD/KOC (pH 7.4): 511.34
Polar Surface Area: 174 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 252.5±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-012  (Modified Grain method)
    Subcooled liquid VP: 8.24E-010 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):  10.45
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -17.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3186
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2292
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0044
 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):  1.1E-007 Pa (8.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.3 
       Octanol/air (Koa) model:  2.26E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7215 E-12 cm3/molecule-sec
      Half-Life =     1.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  823.2
      Log Koc:  2.915 

 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 = 1.466 (BCF = 29.22)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.563E+015  hours   (2.735E+014 days)
    Half-Life from Model Lake :  7.16E+016  hours   (2.983E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.31e-009       26.4         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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