ChemSpider 2D Image | Ethyl 2-{[(2E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C21H23NO4S

Ethyl 2-{[(2E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC21H23NO4S
  • Average mass385.477 Da
  • Monoisotopic mass385.134766 Da
  • ChemSpider ID1273807

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(4-Éthoxyphényl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[[(2E)-3-(4-ethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-5,6-dihydro-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-{[(2E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Ethyl-2-{[(2E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
4H-cyclopenta[b]thiophene-3-carboxylic acid, 2-[[3-(4-ethoxyphenyl)-1-oxo-2-propenyl]amino]-5,6-dihydro-, ethyl ester
ethyl 2-[(2E)-3-(4-ethoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-[(2E)-3-(4-ethoxyphenyl)prop-2-enoylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate

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

NCGC00099096-01 [DBID]
ZINC00947432 [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: 625.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.1±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16424.30
ACD/KOC (pH 5.5): 36227.00
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16424.16
ACD/KOC (pH 7.4): 36226.69
Polar Surface Area: 93 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 304.9±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-009 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):  0.1176
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.028E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -11.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1896
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2255  (months      )
   Biowin4 (Primary Survey Model) :   3.6660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2842
   Biowin6 (MITI Non-Linear Model):   0.0741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3814
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  3.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.9499 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 232.6099 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.552 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+004
      Log Koc:  4.058 

 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 = 3.362 (BCF = 2302)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.033E+010  hours   (1.264E+009 days)
    Half-Life from Model Lake : 3.309E+011  hours   (1.379E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.000107        1.07         1000       
   Water     5               1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  27.7            1.3e+004     0          
     Persistence Time: 3.89e+003 hr

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