ChemSpider 2D Image | 2-[(3,5-Dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide | C19H22N2O4S

2-[(3,5-Dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

  • Molecular FormulaC19H22N2O4S
  • Average mass374.454 Da
  • Monoisotopic mass374.130035 Da
  • ChemSpider ID929698

More details:

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

2-[(3,5-Dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(3,5-Dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-[(3,5-Diméthoxybenzoyl)amino]-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxamide, 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro- [ACD/Index Name]
2-(3,5-dimethoxybenzamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
2-(3,5-dimethoxybenzamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
2-(3,5-Dimethoxy-benzoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid amide
2-[(3,5-dimethoxyphenyl)carbonylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]thiophene-3-carboxamide
2-{[(3,5-dimethoxyphenyl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
2-C-(3,5-dimethoxybenzene)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2,3-dicarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11841756 [DBID]
BAS 07534372 [DBID]
ZINC00809980 [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: 481.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.9±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 357.61
    ACD/KOC (pH 5.5): 2340.64
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 357.61
    ACD/KOC (pH 7.4): 2340.62
    Polar Surface Area: 119 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 289.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-013  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  2.127
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -13.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3627
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9973  (months      )
   Biowin4 (Primary Survey Model) :   3.7355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2151
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9927
 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):  5.92E-009 Pa (4.44E-011 mm Hg)
  Log Koa (Koawin est  ): 16.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  507 
       Octanol/air (Koa) model:  2.4E+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 = 210.1960 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 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    :  663.4
      Log Koc:  2.822 

 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 = 2.290 (BCF = 194.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.963E+011  hours   (2.485E+010 days)
    Half-Life from Model Lake : 6.505E+012  hours   (2.71E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000322        1.22         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.94            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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