ChemSpider 2D Image | 2-[(Adamantan-1-ylcarbonyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C28H34N2O3S

2-[(Adamantan-1-ylcarbonyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC28H34N2O3S
  • Average mass478.646 Da
  • Monoisotopic mass478.229004 Da
  • ChemSpider ID3564870

More details:

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

2-[(Adamantan-1-ylcarbonyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(Adamantan-1-ylcarbonyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(Adamantan-1-ylcarbonyl)amino]-N-(2-éthoxyphényl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-2-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]- [ACD/Index Name]
[2-(adamantanylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]-N-(2-ethoxyphenyl)carboxamide
2-(adamantane-1-amido)-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(Adamantane-1-carbonyl)-amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (2-ethoxy-phenyl)-amide
354769-00-9 [RN]
N-(2-ethoxyphenyl)-2-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

A2326/0098132 [DBID]
EU-0040341 [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: 638.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 339.8±31.5 °C
    Index of Refraction: 1.666
    Molar Refractivity: 136.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.62
    ACD/LogD (pH 5.5): 6.64
    ACD/BCF (pH 5.5): 65188.19
    ACD/KOC (pH 5.5): 97174.15
    ACD/LogD (pH 7.4): 6.64
    ACD/BCF (pH 7.4): 65194.27
    ACD/KOC (pH 7.4): 97183.22
    Polar Surface Area: 96 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 368.5±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-016  (Modified Grain method)
    Subcooled liquid VP: 2.47E-013 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):  0.001101
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5378e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -11.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9973
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6130  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0293
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9765
 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):  3.29E-011 Pa (2.47E-013 mm Hg)
  Log Koa (Koawin est  ): 18.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+004 
       Octanol/air (Koa) model:  5.7E+005 
   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 = 218.5330 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.73E+005
      Log Koc:  5.988 

 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 = 4.664 (BCF = 4.617e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+010  hours   (5.429E+008 days)
    Half-Life from Model Lake : 1.422E+011  hours   (5.923E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00498         1.17         1000       
   Water     0.843           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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