ChemSpider 2D Image | MFCD04441102 | C23H23N3O3S

MFCD04441102

  • Molecular FormulaC23H23N3O3S
  • Average mass421.512 Da
  • Monoisotopic mass421.146027 Da
  • ChemSpider ID923756

More details:

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

2-[(4-Methoxybenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(4-Méthoxybenzoyl)amino]-N-(3-pyridinylméthyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-[(4-Methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
609794-45-8 [RN]
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[(4-methoxybenzoyl)amino]-N-(3-pyridinylmethyl)- [ACD/Index Name]
MFCD04441102
{2-[(4-methoxyphenyl)carbonylamino](4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)}-N-(3-pyridylmethyl)carboxamide
2-(4-Methoxybenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-(4-methoxybenzamido)-N-[(pyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06259672 [DBID]
IFLab1_005785 [DBID]
ZINC00798941 [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: 557.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.9±30.1 °C
    Index of Refraction: 1.658
    Molar Refractivity: 118.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 847.21
    ACD/KOC (pH 5.5): 4213.04
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 938.96
    ACD/KOC (pH 7.4): 4669.26
    Polar Surface Area: 109 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 322.9±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):  669.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-015  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  9.63
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.681E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -15.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0539
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7373  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1884
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8145
 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):  1.43E-010 Pa (1.07E-012 mm Hg)
  Log Koa (Koawin est  ): 19.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+004 
       Octanol/air (Koa) model:  2.13E+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 = 203.2812 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  2.95E+004
      Log Koc:  4.470 

 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 = 2.608 (BCF = 405.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+014  hours   (8.912E+012 days)
    Half-Life from Model Lake : 2.333E+015  hours   (9.722E+013 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       1.63e-005       1.26         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.36e+003 hr

    Click to predict properties on the Chemicalize site


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