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Search term: MF = 'C_{19}H_{20}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | Ethyl 2-({[(2E)-3-(2-furyl)-2-propenoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C19H20N2O4S2

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

  • Molecular FormulaC19H20N2O4S2
  • Average mass404.503 Da
  • Monoisotopic mass404.086456 Da
  • ChemSpider ID1154325

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({[(2E)-3-(2-Furyl)-2-propenoyl]carbamothioyl}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-(2-furanyl)-1-oxo-2-propen-1-yl]amino]thioxomethyl]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-({[(2E)-3-(2-furyl)-2-propenoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-({[(2E)-3-(2-furyl)prop-2-enoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Ethyl-2-({[(2E)-3-(2-furyl)-2-propenoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
112632-96-9 [RN]
2-[3-(3-Furan-2-yl-acryloyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
ethyl 2-({[(2E)-3-(furan-2-yl)prop-2-enoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[({[3-(2-furyl)acryloyl]amino}carbonothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

ZINC01232383 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2496.10
ACD/KOC (pH 5.5): 9387.68
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1661.13
ACD/KOC (pH 7.4): 6247.41
Polar Surface Area: 141 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 295.2±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.89E-010 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):  0.1444
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091316 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.944E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -11.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2588
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1874  (months      )
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1207
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0983
 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):  3.85E-008 Pa (2.89E-010 mm Hg)
  Log Koa (Koawin est  ): 16.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.9 
       Octanol/air (Koa) model:  2.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.0254 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 234.6854 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.553 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.547 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3809
      Log Koc:  3.581 

 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 = 3.176 (BCF = 1499)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.019E+010  hours   (1.675E+009 days)
    Half-Life from Model Lake : 4.384E+011  hours   (1.827E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.000568        1.06         1000       
   Water     6.11            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  19.9            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

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