ChemSpider 2D Image | N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-3-nitrobenzenesulfonamide | C17H14N2O6S

N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-3-nitrobenzenesulfonamide

  • Molecular FormulaC17H14N2O6S
  • Average mass374.368 Da
  • Monoisotopic mass374.057251 Da
  • ChemSpider ID2112571

More details:

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

Benzenesulfonamide, N-(3-acetyl-2-methyl-5-benzofuranyl)-3-nitro- [ACD/Index Name]
N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-(3-Acétyl-2-méthyl-1-benzofuran-5-yl)-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
305373-71-1 [RN]
3-acetyl-2-methyl-5-{[(3-nitrophenyl)sulfonyl]amino}benzo[b]furan
N-(3-ACETYL-2-METHYL-1-BENZOFURAN-5-YL)-3-NITROBENZENE-1-SULFONAMIDE
N-(3-acetyl-2-methylbenzofuran-5-yl)-3-nitrobenzenesulfonamide

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

BIM-0014437.P001 [DBID]
CBMicro_014607 [DBID]
ZINC03832829 [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: 573.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±32.9 °C
Index of Refraction: 1.658
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.36
ACD/KOC (pH 5.5): 1023.75
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 50.39
ACD/KOC (pH 7.4): 455.05
Polar Surface Area: 131 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 255.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.88E-009 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):  3.17
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.766E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3258
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1049  (months      )
   Biowin4 (Primary Survey Model) :   3.1085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3721
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8892
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 14.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  55.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2901 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+004
      Log Koc:  4.324 

 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 = 0.942 (BCF = 8.75)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.293E+009  hours   (2.622E+008 days)
    Half-Life from Model Lake : 6.866E+010  hours   (2.861E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000413        1.28         1000       
   Water     9.92            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.423           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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