ChemSpider 2D Image | Methyl 2-({[(2E)-3-(2-furyl)-2-propenoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C18H18N2O4S2

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

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID949125
  • 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 de méthyle [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-, methyl ester [ACD/Index Name]
Methyl 2-({[(2E)-3-(2-furyl)-2-propenoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl 2-({[(2E)-3-(2-furyl)prop-2-enoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Methyl-2-({[(2E)-3-(2-furyl)-2-propenoyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
(E)-methyl 2-(3-(3-(furan-2-yl)acryloyl)thioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
2-[3-(3-Furan-2-yl-acryloyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
334503-48-9 [RN]
benzo[b]thiophene-3-carboxylic acid, 2-[[[[(2E)-3-(2-furanyl)-1-oxo-2-propenyl]amino]thioxomethyl]amino]-4,5,6,7-tetrahydro-, methyl ester
benzo[b]thiophene-3-carboxylic acid, 2-[[[[3-(2-furanyl)-1-oxo-2-propenyl]amino]thioxomethyl]amino]-4,5,6,7-tetrahydro-, meth
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01067057 [DBID]
ZINC00849481 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 106.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1386.25
ACD/KOC (pH 5.5): 6162.38
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 929.30
ACD/KOC (pH 7.4): 4131.08
Polar Surface Area: 141 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 278.7±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-012  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  0.4632
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30356 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 :   2.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.773E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -12.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2655
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2184  (months      )
   Biowin4 (Primary Survey Model) :   3.7871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1243
 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):  7.69E-008 Pa (5.77E-010 mm Hg)
  Log Koa (Koawin est  ): 16.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39 
       Octanol/air (Koa) model:  9.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5813 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 233.2413 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.550 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2065
      Log Koc:  3.315 

 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 = 2.798 (BCF = 627.5)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.259E+010  hours   (2.191E+009 days)
    Half-Life from Model Lake : 5.737E+011  hours   (2.39E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.000239        1.07         1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.26            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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