ChemSpider 2D Image | 2-[(Bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C20H28N2O2S

2-[(Bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC20H28N2O2S
  • Average mass360.513 Da
  • Monoisotopic mass360.187134 Da
  • ChemSpider ID3873570

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

2-[(Bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(Bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(Bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-6-propyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[(bicyclo[2.2.1]hept-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-6-propyl- [ACD/Index Name]
2-(bicyclo[2.2.1]heptane-3-carbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
488821-88-1 [RN]
AC1NFLW1
AGN-PC-0LFFPT
AKOS003869187
CHITUUTUOMFTAP-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13408078 [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: 533.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.7±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3344.64
    ACD/KOC (pH 5.5): 11596.41
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3344.64
    ACD/KOC (pH 7.4): 11596.42
    Polar Surface Area: 100 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 292.9±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.65E-010 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):  0.1984
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -9.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1056
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1444  (months      )
   Biowin4 (Primary Survey Model) :   3.6014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0291
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0131
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 14.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  181 
   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 = 192.3570 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 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    :  1.775E+004
      Log Koc:  4.249 

 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 = 3.295 (BCF = 1973)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+008  hours   (8.994E+006 days)
    Half-Life from Model Lake : 2.355E+009  hours   (9.812E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0195          1.33         1000       
   Water     7.05            1.44e+003    1000       
   Soil      60.6            2.88e+003    1000       
   Sediment  32.4            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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