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

Molecular FormulaC₁₉H₁₉NO₄S
Average mass357.423 Da
Monoisotopic mass357.103485 Da
ChemSpider ID1279147

- Double-bond stereo

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Names and Synonyms

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

2-{[(2E)-3-(2-Méthoxyphényl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]

4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[(2E)-3-(2-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]-, methyl ester [ACD/Index Name]

Methyl 2-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]

Methyl-2-{[(2E)-3-(2-methoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]

(E)-methyl 2-(3-(2-methoxyphenyl)acrylamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

4H-cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[(2E)-3-(2-methoxyphenyl)-1-oxo-2-propenyl]amino]-, methyl ester

4H-cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[3-(2-methoxyphenyl)-1-oxo-2-propenyl]amino]-, methyl ester

651009-28-8 [RN]

methyl 2-[(2E)-3-(2-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(2E)-3-(2-methoxyphenyl)prop-2-enoylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	601.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	89.5±3.0 kJ/mol
Flash Point:	317.3±31.5 °C
Index of Refraction:	1.660
Molar Refractivity:	100.4±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	1

ACD/LogP:	6.27
ACD/LogD (pH 5.5):	4.96
ACD/BCF (pH 5.5):	3489.56
ACD/KOC (pH 5.5):	11953.89
ACD/LogD (pH 7.4):	4.96
ACD/BCF (pH 7.4):	3489.52
ACD/KOC (pH 7.4):	11953.76
Polar Surface Area:	93 Å²
Polarizability:	39.8±0.5 10^-24cm³
Surface Tension:	55.0±3.0 dyne/cm
Molar Volume:	271.8±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-011  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  1.204
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2471 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 :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2030
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2688
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4334
 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):  8.91E-007 Pa (6.68E-009 mm Hg)
  Log Koa (Koawin est  ): 16.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  5.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1620 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.8220 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.568 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3430
      Log Koc:  3.535 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.606 (BCF = 403.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.148E+010  hours   (2.145E+009 days)
    Half-Life from Model Lake : 5.616E+011  hours   (2.34E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       2.98e-005       1.1          1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.86            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site

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

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