ChemSpider 2D Image | N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-4-isopropylbenzenesulfonamide | C20H21NO4S

N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-4-isopropylbenzenesulfonamide

  • Molecular FormulaC20H21NO4S
  • Average mass371.450 Da
  • Monoisotopic mass371.119141 Da
  • ChemSpider ID1117696

More details:

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

Benzenesulfonamide, N-(3-acetyl-2-methyl-5-benzofuranyl)-4-(1-methylethyl)- [ACD/Index Name]
N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-4-isopropylbenzenesulfonamide [ACD/IUPAC Name]
N-(3-Acétyl-2-méthyl-1-benzofuran-5-yl)-4-isopropylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-4-isopropylbenzolsulfonamid [German] [ACD/IUPAC Name]
494826-67-4 [RN]
AC1LPL4N
AGN-PC-0K3TDF
AKOS001040542
CHEMBL1512783
HMS1799K15
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42425879 [DBID]
NCGC00099728-01 [DBID]
ZINC01166607 [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: 524.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.1±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 101.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1278.56
    ACD/KOC (pH 5.5): 5820.84
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1018.81
    ACD/KOC (pH 7.4): 4638.31
    Polar Surface Area: 85 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 293.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  0.3235
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.979E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -8.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6869
   Biowin2 (Non-Linear Model)     :   0.1730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2061  (months      )
   Biowin4 (Primary Survey Model) :   3.1525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1847
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9157
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  4.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5016 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.024E+004
      Log Koc:  4.955 

 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 = 2.204 (BCF = 159.8)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+007  hours   (5.301E+005 days)
    Half-Life from Model Lake : 1.388E+008  hours   (5.783E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0145          1.26         1000       
   Water     8.29            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  18.6            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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