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

Molecular FormulaC₂₀H₂₀FNO₃S
Average mass373.441 Da
Monoisotopic mass373.114807 Da
ChemSpider ID878426

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

2-{[(2E)-3-(4-Fluorophényl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]

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

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

Isopropyl 2-{[(2E)-3-(4-fluorophenyl)prop-2-enoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

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

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

2-[3-(4-Fluoro-phenyl)-acryloylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid isopropyl ester

444935-98-2 [RN]

KQCLKNROCRNTHL-DHZHZOJOSA-N

propan-2-yl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

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

AK-968/15608607 [DBID]

ZINC00679887 [DBID]

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:	579.4±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	86.7±3.0 kJ/mol
Flash Point:	304.2±30.1 °C
Index of Refraction:	1.640
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:	7.15
ACD/LogD (pH 5.5):	5.86
ACD/BCF (pH 5.5):	16692.77
ACD/KOC (pH 5.5):	36649.93
ACD/LogD (pH 7.4):	5.86
ACD/BCF (pH 7.4):	16692.57
ACD/KOC (pH 7.4):	36649.48
Polar Surface Area:	84 Å²
Polarizability:	40.8±0.5 10^-24cm³
Surface Tension:	52.4±3.0 dyne/cm
Molar Volume:	285.4±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  0.1274
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88492 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]:  3.934E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.835
      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)    :  -0.0074
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7773
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  1.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.5534 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 228.2134 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.569 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.562 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.18E+004
      Log Koc:  4.338 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.397 (BCF = 2497)
       log Kow used: 5.32 (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:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.000271        1.09         1000       
   Water     4.84            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  29.1            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

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

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