ChemSpider 2D Image | 2-[(Adamantan-1-ylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C23H32N2O2S

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

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID3406016

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

2-[(Adamantan-1-ylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(Adamantan-1-ylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(Adamantan-1-ylcarbonyl)amino]-6-propyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-6-propyl-2-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]- [ACD/Index Name]
2-(adamantane-1-carbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(1-adamantylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(Adamantane-1-carbonyl)-amino]-6-propyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
352694-34-9 [RN]
6-propyl-2-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
AC1N5IEV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12342230 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 564.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.2±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 12185.18
    ACD/KOC (pH 5.5): 29256.82
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12185.20
    ACD/KOC (pH 7.4): 29256.85
    Polar Surface Area: 100 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 321.9±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) =  6.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  609.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  263.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
        Subcooled liquid VP: 4.22E-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):  0.0189
           log Kow used: 6.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.03604 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.31E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.845E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.10  (KowWin est)
      Log Kaw used:  -9.663  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.763
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9025
       Biowin2 (Non-Linear Model)     :   0.8942
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8437  (months      )
       Biowin4 (Primary Survey Model) :   3.3902  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0170
       Biowin6 (MITI Non-Linear Model):   0.0061
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5874
     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):  5.63E-009 Pa (4.22E-011 mm Hg)
      Log Koa (Koawin est  ): 15.763
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  533 
           Octanol/air (Koa) model:  1.42E+003 
       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 = 208.0366 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.617 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    :  9.944E+004
          Log Koc:  4.998 
    
     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 = 3.994 (BCF = 9863)
           log Kow used: 6.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.207E+008  hours   (9.195E+006 days)
        Half-Life from Model Lake : 2.407E+009  hours   (1.003E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.54  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.77  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       0.0136          1.23         1000       
       Water     2.68            1.44e+003    1000       
       Soil      36.8            2.88e+003    1000       
       Sediment  60.5            1.3e+004     0          
         Persistence Time: 3.99e+003 hr
    
    
    
    
                        

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