ChemSpider 2D Image | 3-Chloro-6-nitro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide | C17H14ClN3O5S2

3-Chloro-6-nitro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide

  • Molecular FormulaC17H14ClN3O5S2
  • Average mass439.893 Da
  • Monoisotopic mass439.006348 Da
  • ChemSpider ID2243072

More details:

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

3-Chlor-6-nitro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-6-nitro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-6-nitro-N-[2-(4-sulfamoylphényl)éthyl]-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-3-chloro-6-nitro- [ACD/Index Name]
3-Chloro-6-nitro-benzo[b]thiophene-2-carboxylic acid [2-(4-sulfamoyl-phenyl)-ethyl]-amide
MFCD07358151
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-chloro-6-nitro-1-benzothiophene-2-carboxamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 108.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.83
    ACD/KOC (pH 5.5): 1089.24
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.60
    ACD/KOC (pH 7.4): 1087.27
    Polar Surface Area: 172 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 71.1±3.0 dyne/cm
    Molar Volume: 283.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-012 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):  1.206
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.535E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -15.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3155
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0763  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6001
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1119
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 18.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  1.65E+006 
   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 =  13.2755 E-12 cm3/molecule-sec
      Half-Life =     0.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.668 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    :  5.846E+004
      Log Koc:  4.767 

 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 = 1.794 (BCF = 62.19)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.94E+014  hours   (8.083E+012 days)
    Half-Life from Model Lake : 2.116E+015  hours   (8.818E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.67e-005       19.3         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

    Click to predict properties on the Chemicalize site


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