ChemSpider 2D Image | Methyl 2-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C21H23NO4S

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

  • Molecular FormulaC21H23NO4S
  • Average mass385.477 Da
  • Monoisotopic mass385.134766 Da
  • ChemSpider ID4650032

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(2-Méthoxyphényl)-2-propenoyl]amino}-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(2E)-3-(2-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]-6-methyl-, methyl ester [ACD/Index Name]
Methyl 2-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl 2-{[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Methyl-2-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
(E)-methyl 2-(3-(2-methoxyphenyl)acrylamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
685850-53-7 [RN]
BQUSAYVNUJFPII-PKNBQFBNSA-N
methyl 2-[(2E)-3-(2-methoxyphenyl)prop-2-enamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-[(2E)-3-(2-methoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 614.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.6±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.33
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10739.87
    ACD/KOC (pH 5.5): 26728.75
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10739.76
    ACD/KOC (pH 7.4): 26728.45
    Polar Surface Area: 93 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 309.6±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  0.3702
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -9.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0803
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8031  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4700
 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):  3.48E-007 Pa (2.61E-009 mm Hg)
  Log Koa (Koawin est  ): 14.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62 
       Octanol/air (Koa) model:  55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1523 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 170.8123 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.763 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.618750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     9.668750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.191 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.845 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    :  3.063E+004
      Log Koc:  4.486 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.913 (BCF = 818.7)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+008  hours   (8.953E+006 days)
    Half-Life from Model Lake : 2.344E+009  hours   (9.766E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0123          1.03         1000       
   Water     10.9            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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