ChemSpider 2D Image | 2-amino-6-tert-butyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C21H28N2OS

2-amino-6-tert-butyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC21H28N2OS
  • Average mass356.525 Da
  • Monoisotopic mass356.192230 Da
  • ChemSpider ID13050391

More details:

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

2-amino-6-(tert-butyl)-N-(4-methylbenzyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-amino-6-tert-butyl-N-(4-methylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-amino-6-tert-butyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-Amino-N-(4-methylbenzyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(4-methylbenzyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(4-méthylbenzyl)-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
725226-99-3 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
[2-amino-6-(tert-butyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]-N-[(4-methylphenyl)methyl]carboxamide
[725226-99-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03422668 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 515.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.7±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.01
    ACD/LogD (pH 5.5): 5.78
    ACD/BCF (pH 5.5): 14683.58
    ACD/KOC (pH 5.5): 33435.26
    ACD/LogD (pH 7.4): 5.78
    ACD/BCF (pH 7.4): 14683.74
    ACD/KOC (pH 7.4): 33435.63
    Polar Surface Area: 83 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 311.6±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-011  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.03448
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43584 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 :   2.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.265E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -11.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5343
   Biowin2 (Non-Linear Model)     :   0.2207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7855  (months      )
   Biowin4 (Primary Survey Model) :   3.0714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3713
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6675
 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):  4.92E-007 Pa (3.69E-009 mm Hg)
  Log Koa (Koawin est  ): 17.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1 
       Octanol/air (Koa) model:  3.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2880 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.909E+004
      Log Koc:  4.771 

 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 = 4.002 (BCF = 1.005e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.531E+009  hours   (1.888E+008 days)
    Half-Life from Model Lake : 4.943E+010  hours   (2.059E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.000221        1.18         1000       
   Water     2.16            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

    Click to predict properties on the Chemicalize site


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