ChemSpider 2D Image | 2-[(4-Fluorobenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C21H23FN2O3S

2-[(4-Fluorobenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC21H23FN2O3S
  • Average mass402.482 Da
  • Monoisotopic mass402.141327 Da
  • ChemSpider ID13014013

More details:

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

2-[(4-Fluorbenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Fluorobenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(4-Fluorobenzoyl)amino]-N-(tétrahydro-2-furanylméthyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-[(4-Fluorobenzoyl)amino]-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Benzo[b]thiophene-3-carboxamide, 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
{2-[(4-fluorophenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)}-N-(oxolan-2-ylmethyl)carboxamide
2-(4-fluorobenzamido)-N-[(oxolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(4-fluorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{[(4-fluorophenyl)carbonyl]amino}-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-C-(4-fluorobenzene)-3-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 799.51
    ACD/KOC (pH 5.5): 4163.36
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 799.51
    ACD/KOC (pH 7.4): 4163.33
    Polar Surface Area: 96 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 305.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-014  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.4987
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.310E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -13.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0718
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1312
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7168
 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):  3.12E-009 Pa (2.34E-011 mm Hg)
  Log Koa (Koawin est  ): 17.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  962 
       Octanol/air (Koa) model:  9.93E+004 
   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 = 204.4576 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  1980
      Log Koc:  3.297 

 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 = 2.702 (BCF = 503.2)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.387E+011  hours   (3.078E+010 days)
    Half-Life from Model Lake : 8.059E+012  hours   (3.358E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000178        1.26         1000       
   Water     3.69            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.62            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

    Click to predict properties on the Chemicalize site


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