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Search term: MF = 'C_{24}H_{28}N_{2}O_{4}S'
ChemSpider 2D Image | 2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C24H28N2O4S

2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC24H28N2O4S
  • Average mass440.555 Da
  • Monoisotopic mass440.176971 Da
  • ChemSpider ID4666488

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[(2E)-3-(4-Méthoxyphényl)-2-propenoyl]amino}-N-(tétrahydro-2-furanylméthyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]amino}-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
(2E)-3-(4-methoxyphenyl)-N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}prop-2-enamide
(E)-2-(3-(4-methoxyphenyl)acrylamido)-N-((tetrahydrofuran-2-yl)methyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]-N-[(oxolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
380890-54-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 663.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.8±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 124.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1498.74
    ACD/KOC (pH 5.5): 6528.06
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1498.73
    ACD/KOC (pH 7.4): 6528.00
    Polar Surface Area: 105 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 347.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-016  (Modified Grain method)
    Subcooled liquid VP: 9.25E-013 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):  0.1715
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.265E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -15.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8520
   Biowin2 (Non-Linear Model)     :   0.8917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9007  (months      )
   Biowin4 (Primary Survey Model) :   3.5533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0538
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7654
 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):  1.23E-010 Pa (9.25E-013 mm Hg)
  Log Koa (Koawin est  ): 20.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+004 
       Octanol/air (Koa) model:  2.98E+007 
   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 = 255.3245 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 257.9845 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.851 Min (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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7100
      Log Koc:  3.851 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.905 (BCF = 803.8)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+014  hours   (5.312E+012 days)
    Half-Life from Model Lake : 1.391E+015  hours   (5.795E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       8.52e-005       0.968        1000       
   Water     7.24            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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