ChemSpider 2D Image | N-(3-Acetyl-2-methyl-benzofuran-5-yl)-2,5-dimethyl-benzenesulfonamide | C19H19NO4S

N-(3-Acetyl-2-methyl-benzofuran-5-yl)-2,5-dimethyl-benzenesulfonamide

  • Molecular FormulaC19H19NO4S
  • Average mass357.423 Da
  • Monoisotopic mass357.103485 Da
  • ChemSpider ID945929

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

Benzenesulfonamide, N-(3-acetyl-2-methyl-5-benzofuranyl)-2,5-dimethyl- [ACD/Index Name]
N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-2,5-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(3-Acétyl-2-méthyl-1-benzofuran-5-yl)-2,5-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-2,5-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(3-Acetyl-2-methyl-benzofuran-5-yl)-2,5-dimethyl-benzenesulfonamide
305342-84-1 [RN]
AC1LLHL6
AGN-PC-0K0NTY
AKOS000594116
JNJALWPIMXCUCM-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12510649 [DBID]
BAS 00914093 [DBID]
ZINC00844102 [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: 538.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.4±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 97.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1355.77
    ACD/KOC (pH 5.5): 6071.62
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1132.26
    ACD/KOC (pH 7.4): 5070.68
    Polar Surface Area: 85 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 275.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.8014
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -8.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7482
   Biowin2 (Non-Linear Model)     :   0.3125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.1042  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0594
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3233
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 13.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  3.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8441 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.893E+004
      Log Koc:  4.690 

 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 = 1.925 (BCF = 84.18)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+007  hours   (8.31E+005 days)
    Half-Life from Model Lake : 2.176E+008  hours   (9.066E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0105          1.27         1000       
   Water     9.02            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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