ChemSpider 2D Image | 2-[(4-Isopropoxybenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C25H27N3O3S

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

  • Molecular FormulaC25H27N3O3S
  • Average mass449.565 Da
  • Monoisotopic mass449.177307 Da
  • ChemSpider ID888237

More details:

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

2-[(4-Isopropoxybenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Isopropoxybenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(4-Isopropoxybenzoyl)amino]-N-(3-pyridinylméthyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-[(4-Isopropoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[[4-(1-methylethoxy)benzoyl]amino]-N-(3-pyridinylmethyl)- [ACD/Index Name]
(2-{[4-(methylethoxy)phenyl]carbonylamino}(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl))-N-(3-pyridylmethyl)carboxamide
2-({[4-(propan-2-yloxy)phenyl]carbonyl}amino)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[4-(propan-2-yloxy)benzamido]-N-[(pyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
617681-07-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41894907 [DBID]
ZINC00702491 [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: 572.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.1±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 128.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2151.79
    ACD/KOC (pH 5.5): 8210.45
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2384.52
    ACD/KOC (pH 7.4): 9098.49
    Polar Surface Area: 109 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 356.3±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-016  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  1.075
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -15.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0405
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6753  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3221
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0600
 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):  5.29E-011 Pa (3.97E-013 mm Hg)
  Log Koa (Koawin est  ): 20.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+004 
       Octanol/air (Koa) model:  9.62E+007 
   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 = 214.6201 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 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    :  8.412E+004
      Log Koc:  4.925 

 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 = 3.307 (BCF = 2029)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+014  hours   (5.225E+012 days)
    Half-Life from Model Lake : 1.368E+015  hours   (5.7E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       6.74e-005       1.2          1000       
   Water     2.55            4.32e+003    1000       
   Soil      78.3            8.64e+003    1000       
   Sediment  19.1            3.89e+004    0          
     Persistence Time: 9.99e+003 hr

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