ChemSpider 2D Image | 4-{Methyl[(4-methylphenyl)sulfonyl]amino}-N-[2-(4-morpholinylcarbonyl)phenyl]benzamide | C26H27N3O5S

4-{Methyl[(4-methylphenyl)sulfonyl]amino}-N-[2-(4-morpholinylcarbonyl)phenyl]benzamide

  • Molecular FormulaC26H27N3O5S
  • Average mass493.575 Da
  • Monoisotopic mass493.167145 Da
  • ChemSpider ID1086127

More details:

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

4-{Methyl[(4-methylphenyl)sulfonyl]amino}-N-[2-(4-morpholinylcarbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-{Methyl[(4-methylphenyl)sulfonyl]amino}-N-[2-(4-morpholinylcarbonyl)phenyl]benzamide [ACD/IUPAC Name]
4-{Méthyl[(4-méthylphényl)sulfonyl]amino}-N-[2-(4-morpholinylcarbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[methyl[(4-methylphenyl)sulfonyl]amino]-N-[2-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
4-(N-METHYL4-METHYLBENZENESULFONAMIDO)-N-[2-(MORPHOLINE-4-CARBONYL)PHENYL]BENZAMIDE
4-[Methyl-(toluene-4-sulfonyl)-amino]-N-[2-(morpholine-4-carbonyl)-phenyl]-benzamide
4-{methyl[(4-methylphenyl)sulfonyl]amino}-N-[2-(morpholin-4-ylcarbonyl)phenyl]benzamide

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

ZINC01117892 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.93
ACD/KOC (pH 5.5): 822.32
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.93
ACD/KOC (pH 7.4): 822.32
Polar Surface Area: 104 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 368.4±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):  715.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-017  (Modified Grain method)
    Subcooled liquid VP: 6.5E-014 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):  0.9798
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.499E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -14.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6402
   Biowin2 (Non-Linear Model)     :   0.1870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9165  (months      )
   Biowin4 (Primary Survey Model) :   3.4682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2821
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6335
 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):  8.67E-012 Pa (6.5E-014 mm Hg)
  Log Koa (Koawin est  ): 18.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+005 
       Octanol/air (Koa) model:  5.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9481 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 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    :  6695
      Log Koc:  3.826 

 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 = 1.919 (BCF = 83.03)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.061E+013  hours   (2.109E+012 days)
    Half-Life from Model Lake : 5.521E+014  hours   (2.301E+013 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       0.00399         3.17         1000       
   Water     9.63            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.644           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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