ChemSpider 2D Image | 2-({(2E)-2-Cyano-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C25H29N3O4S

2-({(2E)-2-Cyano-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC25H29N3O4S
  • Average mass467.581 Da
  • Monoisotopic mass467.187866 Da
  • ChemSpider ID1464207

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(2E)-2-Cyan-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-({(2E)-2-Cyano-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-({(2E)-2-Cyano-3-[3-méthoxy-4-(pentyloxy)phényl]-2-propenoyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-({(2E)-2-Cyano-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Benzo[b]thiophene-3-carboxamide, 2-[[(2E)-2-cyano-3-[3-methoxy-4-(pentyloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-[(2E)-2-cyano-3-(3-methoxy-4-pentyloxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-[[(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-Cyano-3-(3-methoxy-4-pentyloxy-phenyl)-acryloylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
380434-24-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 663.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.0±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 131.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.09
    ACD/LogD (pH 5.5): 5.78
    ACD/BCF (pH 5.5): 14500.54
    ACD/KOC (pH 5.5): 33136.35
    ACD/LogD (pH 7.4): 5.78
    ACD/BCF (pH 7.4): 14486.01
    ACD/KOC (pH 7.4): 33103.15
    Polar Surface Area: 143 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 370.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-017  (Modified Grain method)
    Subcooled liquid VP: 3.79E-014 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):  0.01185
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26296 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7338
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0075  (months      )
   Biowin4 (Primary Survey Model) :   3.8050  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1600
 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):  5.05E-012 Pa (3.79E-014 mm Hg)
  Log Koa (Koawin est  ): 21.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E+005 
       Octanol/air (Koa) model:  1.73E+009 
   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 = 226.5776 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  2.099E+004
      Log Koc:  4.322 

 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 = 3.558 (BCF = 3617)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+015  hours   (4.47E+013 days)
    Half-Life from Model Lake :  1.17E+016  hours   (4.877E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000217        1.13         1000       
   Water     3.94            1.44e+003    1000       
   Soil      60.3            2.88e+003    1000       
   Sediment  35.8            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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