ChemSpider 2D Image | Methyl 2-{[(2E)-3-(2,6-dichlorophenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C18H15Cl2NO3S

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

  • Molecular FormulaC18H15Cl2NO3S
  • Average mass396.288 Da
  • Monoisotopic mass395.014984 Da
  • ChemSpider ID1082505

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(2,6-Dichlorophényl)-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, 2-[[(2E)-3-(2,6-dichlorophenyl)-1-oxo-2-propen-1-yl]amino]-5,6-dihydro-, methyl ester [ACD/Index Name]
Methyl 2-{[(2E)-3-(2,6-dichlorophenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(2E)-3-(2,6-dichlorphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[3-(2,6-Dichloro-phenyl)-acryloylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
methyl 2-[(2E)-3-(2,6-dichlorophenyl)prop-2-enoylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate
methyl 2-{[(2E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
MFCD03367611

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

ZINC01112770 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 623.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.1±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 27016.27
ACD/KOC (pH 5.5): 51729.97
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 27015.32
ACD/KOC (pH 7.4): 51728.16
Polar Surface Area: 84 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 271.7±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  0.0647
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31617 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 :   2.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6877
   Biowin2 (Non-Linear Model)     :   0.7817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8465  (months      )
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0383
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2410
 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):  3.97E-007 Pa (2.98E-009 mm Hg)
  Log Koa (Koawin est  ): 16.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55 
       Octanol/air (Koa) model:  9.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.3324 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.9924 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.570 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.29E+004
      Log Koc:  4.111 

 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 = 3.536 (BCF = 3436)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.828E+009  hours   (2.428E+008 days)
    Half-Life from Model Lake : 6.357E+010  hours   (2.649E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.000284        1.11         1000       
   Water     4.07            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  34.9            1.3e+004     0          
     Persistence Time: 4.26e+003 hr

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