ChemSpider 2D Image | 6-Ethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C19H21N3O4S

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

  • Molecular FormulaC19H21N3O4S
  • Average mass387.453 Da
  • Monoisotopic mass387.125275 Da
  • ChemSpider ID2204675

More details:

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

6-Ethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
6-Ethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
6-Éthyl-2-[(3-méthyl-4-nitrobenzoyl)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-[(3-methyl-4-nitrobenzoyl)amino]- [ACD/Index Name]
(6S)-6-Ethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
550306-29-1 [RN]
6-ethyl-2-({4-nitro-3-methylbenzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-Ethyl-2-(3-methyl-4-nitro-benzoylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
6-ethyl-2-[(3-methyl-4-nitrophenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
6-ethyl-2-{[(3-methyl-4-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12103090 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.5±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1833.05
    ACD/KOC (pH 5.5): 7540.10
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1832.88
    ACD/KOC (pH 7.4): 7539.40
    Polar Surface Area: 146 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 289.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-011 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):  0.7705
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.7227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9901  (months      )
   Biowin4 (Primary Survey Model) :   3.5227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1873
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5460
 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):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 14.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  95.9 
   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 = 131.3760 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 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    :  3.099E+004
      Log Koc:  4.491 

 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 = 2.263 (BCF = 183.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.601E+009  hours   (1.084E+008 days)
    Half-Life from Model Lake : 2.838E+010  hours   (1.182E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0302          1.27         1000       
   Water     12.9            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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