ChemSpider 2D Image | 2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C23H31N3O4S2

2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC23H31N3O4S2
  • Average mass477.640 Da
  • Monoisotopic mass477.175598 Da
  • ChemSpider ID3391797

More details:

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

2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-5-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[[4-[(dipropylamino)sulfonyl]benzoyl]amino]-4,5,6,7-tetrahydro-5-methyl- [ACD/Index Name]
2-(4-(N,N-dipropylsulfamoyl)benzamido)-5-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-[[4-(dipropylsulfamoyl)benzoyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[4-(dipropylsulfamoyl)benzamido]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
476280-34-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.598
    Molar Refractivity: 127.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2096.47
    ACD/KOC (pH 5.5): 8300.77
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2096.43
    ACD/KOC (pH 7.4): 8300.58
    Polar Surface Area: 146 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 374.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-017  (Modified Grain method)
    Subcooled liquid VP: 6.66E-014 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):  0.3734
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.530E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -11.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.8332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0352  (months      )
   Biowin4 (Primary Survey Model) :   3.5695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1522
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1367
 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):  8.88E-012 Pa (6.66E-014 mm Hg)
  Log Koa (Koawin est  ): 15.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E+005 
       Octanol/air (Koa) model:  682 
   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 = 153.5283 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  1.72E+005
      Log Koc:  5.235 

 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 = 2.389 (BCF = 244.8)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+010  hours   (5.924E+008 days)
    Half-Life from Model Lake : 1.551E+011  hours   (6.462E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0299          1.15         1000       
   Water     13.1            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  4.01            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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