ChemSpider 2D Image | Ethyl 2-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C20H20FNO3S

Ethyl 2-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC20H20FNO3S
  • Average mass373.441 Da
  • Monoisotopic mass373.114807 Da
  • ChemSpider ID900975

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(4-Fluorophényl)-2-propenoyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[(2E)-3-(4-fluorophenyl)-1-oxo-2-propen-1-yl]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
ethyl 2-{[(2E)-3-(4-fluorophenyl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Ethyl-2-{[(2E)-3-(4-fluorphenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
(E)-ethyl 2-(3-(4-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
112632-96-9 [RN]
2-[3-(4-Fluoro-phenyl)-acryloylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
325850-71-3 [RN]
ethyl (e)-2-(3-(4-fluorophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11665539 [DBID]
BAS 00666339 [DBID]
ZINC00728750 [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: 594.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.3±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.37
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9188.84
    ACD/KOC (pH 5.5): 23905.20
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9188.74
    ACD/KOC (pH 7.4): 23904.91
    Polar Surface Area: 84 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 286.3±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-011  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  0.1102
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84888 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 :   7.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.559E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2534
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9033  (months      )
   Biowin4 (Primary Survey Model) :   3.6197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1120
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6259
 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):  1.01E-006 Pa (7.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98 
       Octanol/air (Koa) model:  1.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.5254 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 229.1854 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.560 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.601E+004
      Log Koc:  4.415 

 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 = 3.454 (BCF = 2845)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+009  hours   (6.303E+007 days)
    Half-Life from Model Lake :  1.65E+010  hours   (6.876E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.000424        1.09         1000       
   Water     4.55            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

    Click to predict properties on the Chemicalize site


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