ChemSpider 2D Image | 2-{[2-(2-Methoxyphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C24H30N2O5S

2-{[2-(2-Methoxyphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC24H30N2O5S
  • Average mass458.570 Da
  • Monoisotopic mass458.187531 Da
  • ChemSpider ID2182814

More details:

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

2-{[2-(2-Methoxyphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[2-(2-Methoxyphenoxy)propanoyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[2-(2-Méthoxyphénoxy)propanoyl]amino}-N-(tétrahydro-2-furanylméthyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-{[2-(2-methoxyphenoxy)propanoyl]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-[[2-(2-methoxyphenoxy)-1-oxopropyl]amino]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(2-methoxyphenoxy)-N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}propanamide
2-[2-(2-methoxyphenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(2-Methoxy-phenoxy)-propionylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
381679-52-3 [RN]

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

BAS 03303492 [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: 648.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 346.0±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 124.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 457.58
    ACD/KOC (pH 5.5): 2792.33
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 457.58
    ACD/KOC (pH 7.4): 2792.32
    Polar Surface Area: 114 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 364.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-016  (Modified Grain method)
    Subcooled liquid VP: 8.45E-013 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):  0.2649
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -15.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9753
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8027  (months      )
   Biowin4 (Primary Survey Model) :   3.6044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6858
 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):  1.13E-010 Pa (8.45E-013 mm Hg)
  Log Koa (Koawin est  ): 19.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+004 
       Octanol/air (Koa) model:  7.73E+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 = 231.0677 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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    :  2726
      Log Koc:  3.435 

 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 = 2.632 (BCF = 428.9)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.553E+013  hours   (3.147E+012 days)
    Half-Life from Model Lake :  8.24E+014  hours   (3.433E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000171        1.11         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.33            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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