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Search term: LQGQXNMDBHNDBQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[3-(4-Morpholinylcarbonyl)-2-thienyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide | C20H24N2O3S2

N-[3-(4-Morpholinylcarbonyl)-2-thienyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

  • Molecular FormulaC20H24N2O3S2
  • Average mass404.546 Da
  • Monoisotopic mass404.122833 Da
  • ChemSpider ID2243289

More details:

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

Cycloocta[b]thiophene-2-carboxamide, 4,5,6,7,8,9-hexahydro-N-[3-(4-morpholinylcarbonyl)-2-thienyl]- [ACD/Index Name]
N-[3-(4-Morpholinylcarbonyl)-2-thienyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinylcarbonyl)-2-thienyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide [ACD/IUPAC Name]
N-[3-(4-Morpholinylcarbonyl)-2-thiényl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-2-carboxamide [French] [ACD/IUPAC Name]
N-[3-(Morpholin-4-ylcarbonyl)-2-thienyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
4,5,6,7,8,9-Hexahydro-cycloocta[b]thiophene-2-carboxylic acid [3-(morpholine-4-carbonyl)-thiophen-2-yl]-amide
895949-32-3 [RN]
MFCD07358218
N-[3-(morpholin-4-ylcarbonyl)thiophen-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
N-[3-(morpholine-4-carbonyl)thiophen-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

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

ZINC04750222 [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: 567.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.3±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 630.57
    ACD/KOC (pH 5.5): 3512.76
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 630.57
    ACD/KOC (pH 7.4): 3512.76
    Polar Surface Area: 115 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 305.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-013  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  12.61
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  363.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.527E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6279
   Biowin2 (Non-Linear Model)     :   0.3137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1881  (months      )
   Biowin4 (Primary Survey Model) :   3.6652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0168
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0214
 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):  9.79E-009 Pa (7.34E-011 mm Hg)
  Log Koa (Koawin est  ): 15.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  307 
       Octanol/air (Koa) model:  538 
   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 = 199.0569 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  1364
      Log Koc:  3.135 

 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 = 1.425 (BCF = 26.62)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+011  hours   (7.643E+009 days)
    Half-Life from Model Lake : 2.001E+012  hours   (8.338E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.000717        0.952        1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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