ChemSpider 2D Image | 2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C22H29N3O4S2

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

  • Molecular FormulaC22H29N3O4S2
  • Average mass463.613 Da
  • Monoisotopic mass463.159943 Da
  • ChemSpider ID1135340

More details:

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

2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[4-(Dipropylsulfamoyl)benzoyl]amino}-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- [ACD/Index Name]
2-({4-[(dipropylamino)sulfonyl]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(4-(N,N-dipropylsulfamoyl)benzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-[[4-(DIPROPYLSULFAMOYL)BENZOYL]AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
2-[4-(dipropylsulfamoyl)benzamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
313662-68-9 [RN]
MFCD01536332

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

ZINC01195400 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.612
    Molar Refractivity: 123.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1259.88
    ACD/KOC (pH 5.5): 5765.20
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1259.85
    ACD/KOC (pH 7.4): 5765.07
    Polar Surface Area: 146 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 354.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-017  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  0.2877
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -13.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0565
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9165  (months      )
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2544
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2202
 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):  1.09E-011 Pa (8.17E-014 mm Hg)
  Log Koa (Koawin est  ): 17.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+005 
       Octanol/air (Koa) model:  2.22E+005 
   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 = 198.9801 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 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    :  1.451E+004
      Log Koc:  4.162 

 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 = 2.571 (BCF = 372.6)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+012  hours   (1.094E+011 days)
    Half-Life from Model Lake : 2.865E+013  hours   (1.194E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0208          1.29         1000       
   Water     10.9            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  5.97            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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