ChemSpider 2D Image | N-(3-{[(4-Acetamidophenyl)sulfonyl]amino}phenyl)-2-thiophenecarboxamide | C19H17N3O4S2

N-(3-{[(4-Acetamidophenyl)sulfonyl]amino}phenyl)-2-thiophenecarboxamide

  • Molecular FormulaC19H17N3O4S2
  • Average mass415.486 Da
  • Monoisotopic mass415.066040 Da
  • ChemSpider ID1646234

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

2-Thiophenecarboxamide, N-[3-[[[4-(acetylamino)phenyl]sulfonyl]amino]phenyl]- [ACD/Index Name]
N-(3-{[(4-Acetamidophenyl)sulfonyl]amino}phenyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(3-{[(4-Acetamidophenyl)sulfonyl]amino}phenyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(3-{[(4-Acétamidophényl)sulfonyl]amino}phényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(3-{[(4-Acetamidophenyl)sulfonyl]amino}phenyl)thiophene-2-carboxamide
701256-73-7 [RN]
N-[3-({[4-(acetylamino)phenyl]sulfonyl}amino)phenyl]-2-thiophenecarboxamide
N-[3-({[4-(acetylamino)phenyl]sulfonyl}amino)phenyl]thiophene-2-carboxamide
N-[3-(4-ACETAMIDOBENZENESULFONAMIDO)PHENYL]THIOPHENE-2-CARBOXAMIDE
N-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]thiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02850411 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.700
    Molar Refractivity: 108.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.36
    ACD/KOC (pH 5.5): 575.09
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 43.78
    ACD/KOC (pH 7.4): 499.92
    Polar Surface Area: 141 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 76.3±3.0 dyne/cm
    Molar Volume: 280.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-016  (Modified Grain method)
    Subcooled liquid VP: 2.78E-013 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):  7.194
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -14.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1726  (months      )
   Biowin4 (Primary Survey Model) :   3.6592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1799
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4290
 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):  3.71E-011 Pa (2.78E-013 mm Hg)
  Log Koa (Koawin est  ): 17.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+004 
       Octanol/air (Koa) model:  1.08E+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 = 200.1020 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  1.056E+004
      Log Koc:  4.024 

 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 = 1.584 (BCF = 38.35)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.291E+013  hours   (9.544E+011 days)
    Half-Life from Model Lake : 2.499E+014  hours   (1.041E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00185         1.28         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.259           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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