ChemSpider 2D Image | 2-[(3,4,5-Trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C19H22N2O5S

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

  • Molecular FormulaC19H22N2O5S
  • Average mass390.453 Da
  • Monoisotopic mass390.124939 Da
  • ChemSpider ID1552386

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

2-[(3,4,5-Trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(3,4,5-Trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(3,4,5-Triméthoxybenzoyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[(3,4,5-trimethoxybenzoyl)amino]- [ACD/Index Name]
2-(3,4,5-trimethoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(3,4,5-trimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-(3,4,5-Trimethoxy-benzoylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
2-[(3,4,5-trimethoxyphenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
298208-08-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00365021 [DBID]
EU-0009287 [DBID]
ZINC02501328 [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: 487.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.7±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 260.62
    ACD/KOC (pH 5.5): 1866.29
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.61
    ACD/KOC (pH 7.4): 1866.25
    Polar Surface Area: 128 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 295.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-014  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  16.02
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -14.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4870
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9038  (months      )
   Biowin4 (Primary Survey Model) :   3.7896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3352
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6788
 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):  3.05E-009 Pa (2.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  983 
       Octanol/air (Koa) model:  3.9E+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 = 209.6125 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  1173
      Log Koc:  3.069 

 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 = 1.410 (BCF = 25.72)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+013  hours   (5.691E+011 days)
    Half-Life from Model Lake :  1.49E+014  hours   (6.209E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       3.29e-005       1.22         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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