ChemSpider 2D Image | Ethyl 4-ethyl-2-({[4-(2-hydroxyphenyl)piperazin-1-yl]carbothioyl}amino)-5-methylthiophene-3-carboxylate | C21H27N3O3S2

Ethyl 4-ethyl-2-({[4-(2-hydroxyphenyl)piperazin-1-yl]carbothioyl}amino)-5-methylthiophene-3-carboxylate

  • Molecular FormulaC21H27N3O3S2
  • Average mass433.587 Da
  • Monoisotopic mass433.149384 Da
  • ChemSpider ID12788557

More details:

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

3-Thiophenecarboxylic acid, 4-ethyl-2-[[[4-(2-hydroxyphenyl)-1-piperazinyl]thioxomethyl]amino]-5-methyl-, ethyl ester [ACD/Index Name]
4-Éthyl-2-({[4-(2-hydroxyphényl)-1-pipérazinyl]carbonothioyl}amino)-5-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-ethyl-2-({[4-(2-hydroxyphenyl)-1-piperazinyl]carbonothioyl}amino)-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 4-ethyl-2-({[4-(2-hydroxyphenyl)piperazin-1-yl]carbothioyl}amino)-5-methylthiophene-3-carboxylate
Ethyl-4-ethyl-2-({[4-(2-hydroxyphenyl)-1-piperazinyl]carbonothioyl}amino)-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-Ethyl-2-{[4-(2-hydroxy-phenyl)-piperazine-1-carbothioyl]-amino}-5-methyl-thiophene-3-carboxylic acid ethyl ester
ethyl 4-ethyl-2-({[4-(2-hydroxyphenyl)piperazin-1-yl]carbonothioyl}amino)-5-methylthiophene-3-carboxylate
ethyl 4-ethyl-2-({[4-(2-hydroxyphenyl)piperazinyl]thioxomethyl}amino)-5-methylthiophene-3-carboxylate
ethyl 4-ethyl-2-(4-(2-hydroxyphenyl)piperazine-1-carbothioamido)-5-methylthiophene-3-carboxylate
ETHYL 4-ETHYL-2-[4-(2-HYDROXYPHENYL)PIPERAZINE-1-CARBOTHIOYLAMINO]-5-METHYLTHIOPHENE-3-CARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 587.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 309.3±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1471.40
    ACD/KOC (pH 5.5): 6314.62
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1575.61
    ACD/KOC (pH 7.4): 6761.83
    Polar Surface Area: 125 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 330.6±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):  561.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-013  (Modified Grain method)
    Subcooled liquid VP: 6.97E-011 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):  2.281
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.954E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -14.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9453
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9789  (months      )
   Biowin4 (Primary Survey Model) :   3.2712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0198
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0426
 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):  9.29E-009 Pa (6.97E-011 mm Hg)
  Log Koa (Koawin est  ): 18.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  323 
       Octanol/air (Koa) model:  1.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.7751 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.701 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.296E+004
      Log Koc:  4.361 

 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 = 2.840 (BCF = 692.1)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.443E+012  hours   (2.268E+011 days)
    Half-Life from Model Lake : 5.937E+013  hours   (2.474E+012 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       1.99e-005       0.823        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

    Click to predict properties on the Chemicalize site


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