ChemSpider 2D Image | 5-Chloro-3,6-dimethyl-N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide | C17H15ClN2O4S

5-Chloro-3,6-dimethyl-N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC17H15ClN2O4S
  • Average mass378.830 Da
  • Monoisotopic mass378.044098 Da
  • ChemSpider ID854782

More details:

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

2-Benzofurancarboxamide, N-[4-(aminosulfonyl)phenyl]-5-chloro-3,6-dimethyl- [ACD/Index Name]
5-Chlor-3,6-dimethyl-N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-3,6-dimethyl-N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
5-Chloro-3,6-diméthyl-N-(4-sulfamoylphényl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
(5-chloro-3,6-dimethylbenzo[d]furan-2-yl)-N-(4-sulfamoylphenyl)carboxamide
5-chloro-3,6-dimethyl-N-(4-sulfamoylphenyl)coumarilamide
724741-95-1 [RN]
N-[4-(aminosulfonyl)phenyl]-5-chloro-3,6-dimethyl-1-benzofuran-2-carboxamide

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

AR-318/42873668 [DBID]
ZINC00634108 [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: 1.668
    Molar Refractivity: 96.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.67
    ACD/KOC (pH 5.5): 1384.17
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.21
    ACD/KOC (pH 7.4): 1380.46
    Polar Surface Area: 111 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 258.7±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-013  (Modified Grain method)
    Subcooled liquid VP: 1.91E-010 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):  2.286
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -12.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7043
   Biowin2 (Non-Linear Model)     :   0.3680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9515  (months      )
   Biowin4 (Primary Survey Model) :   3.2042  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1499
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4502
 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):  2.55E-008 Pa (1.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  4.6E+003 
   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 =  36.4601 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.520 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    :  8876
      Log Koc:  3.948 

 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 = 2.237 (BCF = 172.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.353E+011  hours   (5.639E+009 days)
    Half-Life from Model Lake : 1.476E+012  hours   (6.152E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.000314        7.04         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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