ChemSpider 2D Image | 2-Amino-6-ethyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C19H24N2OS

2-Amino-6-ethyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID13046127

More details:

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

2-Amino-6-ethyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-6-ethyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-6-éthyl-N-(4-méthylbenzyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-6-ethyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
725226-66-4 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-6-ethyl-4,5,6,7-tetrahydro-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
(2-amino-6-ethyl(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-[(4-methylphenyl)methyl]carboxamide
2-Amino-6-ethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid 4-methyl-benzylamide
2-Amino-6-ethyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
VS-06193

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

MFCD03422667 [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: 506.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.4±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3482.58
    ACD/KOC (pH 5.5): 11936.74
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3482.62
    ACD/KOC (pH 7.4): 11936.87
    Polar Surface Area: 83 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 282.9±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-011  (Modified Grain method)
    Subcooled liquid VP: 7.31E-009 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):  0.2819
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.479E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7316
   Biowin2 (Non-Linear Model)     :   0.7026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0596  (months      )
   Biowin4 (Primary Survey Model) :   3.2653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3069
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1482
 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):  9.75E-007 Pa (7.31E-009 mm Hg)
  Log Koa (Koawin est  ): 16.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  7.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.1023 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.591E+004
      Log Koc:  4.413 

 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 = 3.331 (BCF = 2144)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.634E+009  hours   (3.181E+008 days)
    Half-Life from Model Lake : 8.328E+010  hours   (3.47E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       8.84e-005       1.18         1000       
   Water     5.17            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

    Click to predict properties on the Chemicalize site


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