ChemSpider 2D Image | 4-Methoxy-N-(4-methoxyphenyl)-N-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]benzamide | C23H20N2O7S

4-Methoxy-N-(4-methoxyphenyl)-N-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]benzamide

  • Molecular FormulaC23H20N2O7S
  • Average mass468.479 Da
  • Monoisotopic mass468.099121 Da
  • ChemSpider ID18461762

More details:

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

4-Methoxy-N-(4-methoxyphenyl)-N-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-(4-methoxyphenyl)-N-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]benzamide [ACD/IUPAC Name]
4-Méthoxy-N-(4-méthoxyphényl)-N-[(3-méthyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[(2,3-dihydro-3-methyl-2-oxo-6-benzoxazolyl)sulfonyl]-4-methoxy-N-(4-methoxyphenyl)- [ACD/Index Name]
(4-methoxyphenyl)-N-(4-methoxyphenyl)-N-[(3-methyl-2-oxo(3-hydrobenzoxazol-6-yl))sulfonyl]carboxamide
4-methoxy-N-(4-methoxyphenyl)-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzamide
881043-86-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 665.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.2±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.55
ACD/KOC (pH 5.5): 1003.59
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.55
ACD/KOC (pH 7.4): 1003.59
Polar Surface Area: 111 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 332.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-015  (Modified Grain method)
    Subcooled liquid VP: 1.65E-012 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):  1.432
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.437E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8679
   Biowin2 (Non-Linear Model)     :   0.8656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0009  (months      )
   Biowin4 (Primary Survey Model) :   3.5197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2430
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0963
 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):  2.2E-010 Pa (1.65E-012 mm Hg)
  Log Koa (Koawin est  ): 13.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4811 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.617 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    :  514.3
      Log Koc:  2.711 

 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 = 1.915 (BCF = 82.19)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.173E+009  hours   (4.889E+007 days)
    Half-Life from Model Lake :  1.28E+010  hours   (5.334E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.13            7.24         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.862           1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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