ChemSpider 2D Image | 2-[(4-Methoxybenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C22H26N2O4S

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

  • Molecular FormulaC22H26N2O4S
  • Average mass414.518 Da
  • Monoisotopic mass414.161316 Da
  • ChemSpider ID2398770

More details:

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

2-[(4-Methoxybenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(4-Méthoxybenzoyl)amino]-N-(tétrahydro-2-furanylméthyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[(4-methoxybenzoyl)amino]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
{2-[(4-methoxyphenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)}-N-(oxolan-2-ylmethyl)carboxamide
2-(4-methoxybenzamido)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(4-methoxybenzamido)-N-[(oxolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(4-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(4-methoxybenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
More...

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

BAS 03304697 [DBID]
IFLab1_004887 [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: 524.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.9±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 114.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 744.24
    ACD/KOC (pH 5.5): 3955.25
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 744.24
    ACD/KOC (pH 7.4): 3955.24
    Polar Surface Area: 105 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 324.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-015  (Modified Grain method)
    Subcooled liquid VP: 4.75E-012 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):  0.531
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.313E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -14.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8644
   Biowin2 (Non-Linear Model)     :   0.9226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9582  (months      )
   Biowin4 (Primary Survey Model) :   3.5909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0113
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6184
 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):  6.33E-010 Pa (4.75E-012 mm Hg)
  Log Koa (Koawin est  ): 18.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E+003 
       Octanol/air (Koa) model:  1.48E+006 
   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 = 222.6636 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  870.4
      Log Koc:  2.940 

 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 = 2.610 (BCF = 407.1)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+013  hours   (6.147E+011 days)
    Half-Life from Model Lake : 1.609E+014  hours   (6.706E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000137        1.15         1000       
   Water     8.08            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  4.99            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement