ChemSpider 2D Image | 6-Ethyl-2-[(3-phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C20H24N2O2S

6-Ethyl-2-[(3-phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID2205111

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

6-Ethyl-2-[(3-phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
6-Ethyl-2-[(3-phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
6-Éthyl-2-[(3-phénylpropanoyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 6-ethyl-4,5,6,7-tetrahydro-2-[(1-oxo-3-phenylpropyl)amino]- [ACD/Index Name]
(6S)-6-ethyl-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
352705-08-9 [RN]
6-ethyl-2-(3-phenylpropanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
6-ethyl-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-Ethyl-2-(3-phenyl-propionylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
AC1MG7QM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12513121 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 547.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 284.8±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1178.26
    ACD/KOC (pH 5.5): 5495.33
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1178.26
    ACD/KOC (pH 7.4): 5495.33
    Polar Surface Area: 100 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 292.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  3.332
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.616E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -8.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1809
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0611
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0286
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 12.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  0.656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3212 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  1.326E+005
      Log Koc:  5.123 

 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 = 2.212 (BCF = 163.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.006E+007  hours   (8.359E+005 days)
    Half-Life from Model Lake : 2.189E+008  hours   (9.119E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0486          1.22         1000       
   Water     17              900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.39            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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