ChemSpider 2D Image | N-[2-(2-Benzoxazolyl)phenyl]-4-methylbenzenesulfonamide | C20H16N2O3S

N-[2-(2-Benzoxazolyl)phenyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC20H16N2O3S
  • Average mass364.418 Da
  • Monoisotopic mass364.088165 Da
  • ChemSpider ID1151487

More details:

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

42143-49-7 [RN]
Benzenesulfonamide, N-[2-(2-benzoxazolyl)phenyl]-4-methyl- [ACD/Index Name]
N-[2-(1,3-Benzoxazol-2-yl)phenyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[2-(1,3-Benzoxazol-2-yl)phényl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1,3-Benzoxazol-2-yl)phenyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[2-(2-Benzoxazolyl)phenyl]-4-methylbenzenesulfonamide
2-(2-(p-toluenesulfonylamino)phenyl)benzoxazole
2-(2'-tosylaminophenyl)benzoxazole
N-(2-Benzooxazol-2-yl-phenyl)-4-methyl-benzenesulfonamide
N-(2-benzooxazol-2-yl-phenyl)-toluene-4-sulfonamide

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

CBDivE_010067 [DBID]
ZINC01226907 [DBID]
  • Miscellaneous

    • Chemical Class:

      A sulfonamide that is 4-methylbenzenesulfonamide in which one of the hydrogens attached to nitrogen atom is replaced by a 2-(1,3-benzoxazol-2-yl)phenyl group. ChEBI CHEBI:75359

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.6±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2328.15
ACD/KOC (pH 5.5): 8934.31
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1658.53
ACD/KOC (pH 7.4): 6364.65
Polar Surface Area: 81 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 270.2±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  0.5216
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -9.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6287
   Biowin2 (Non-Linear Model)     :   0.1695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2319
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6808
 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):  3.39E-007 Pa (2.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3342 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.047E+005
      Log Koc:  5.607 

 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 = 2.895 (BCF = 785.3)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.435E+008  hours   (1.848E+007 days)
    Half-Life from Model Lake : 4.838E+009  hours   (2.016E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00842         5.42         1000       
   Water     9.71            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 2e+003 hr

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