ChemSpider 2D Image | 2-amino-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C20H26N2O2S

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

  • Molecular FormulaC20H26N2O2S
  • Average mass358.498 Da
  • Monoisotopic mass358.171509 Da
  • ChemSpider ID13050741

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

2-amino-6-(tert-butyl)-N-(4-methoxyphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-amino-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-Amino-N-(4-methoxyphenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(4-methoxyphenyl)-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(4-méthoxyphényl)-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
440088-46-0 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-N-(4-methoxyphenyl)- [ACD/Index Name]
[2-amino-6-(tert-butyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]-N-(4-methoxyphenyl)carboxamide
[440088-46-0] [RN]
2-Amino-6-propyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03017401 [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: 491.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.9±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.08
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4793.19
    ACD/KOC (pH 5.5): 15002.96
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4793.44
    ACD/KOC (pH 7.4): 15003.72
    Polar Surface Area: 93 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 297.1±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-011  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  0.07059
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052484 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 :   4.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -11.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6106
   Biowin2 (Non-Linear Model)     :   0.5943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7978  (months      )
   Biowin4 (Primary Survey Model) :   3.2142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1673
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1900
 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):  4.8E-007 Pa (3.6E-009 mm Hg)
  Log Koa (Koawin est  ): 17.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25 
       Octanol/air (Koa) model:  7.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6522 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  1.874E+004
      Log Koc:  4.273 

 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 = 3.711 (BCF = 5137)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+010  hours   (1.132E+009 days)
    Half-Life from Model Lake : 2.964E+011  hours   (1.235E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       4.38e-005       1.23         1000       
   Water     3.18            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

    Click to predict properties on the Chemicalize site


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