ChemSpider 2D Image | 3-(Isobutyrylamino)-N-{4-[(4-methylphenyl)sulfamoyl]phenyl}benzamide | C24H25N3O4S

3-(Isobutyrylamino)-N-{4-[(4-methylphenyl)sulfamoyl]phenyl}benzamide

  • Molecular FormulaC24H25N3O4S
  • Average mass451.538 Da
  • Monoisotopic mass451.156586 Da
  • ChemSpider ID1083582

More details:

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

3-(Isobutyrylamino)-N-{4-[(4-methylphenyl)sulfamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3-(Isobutyrylamino)-N-{4-[(4-methylphenyl)sulfamoyl]phenyl}benzamide [ACD/IUPAC Name]
3-(Isobutyrylamino)-N-{4-[(4-méthylphényl)sulfamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(2-methyl-1-oxopropyl)amino]-N-[4-[[(4-methylphenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
2-methyl-N-{3-[N-(4-{[(4-methylphenyl)amino]sulfonyl}phenyl)carbamoyl]phenyl}propanamide
3-(isobutyrylamino)-N-(4-{[(4-methylphenyl)amino]sulfonyl}phenyl)benzamide
3-Isobutyrylamino-N-(4-p-tolylsulfamoyl-phenyl)-benzamide
701227-49-8 [RN]
MFCD05661313
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-3-(2-methylpropanoylamino)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000581053 [DBID]
SMR000199543 [DBID]
ZINC01114240 [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: 1.649
    Molar Refractivity: 123.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 249.56
    ACD/KOC (pH 5.5): 1809.14
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 243.77
    ACD/KOC (pH 7.4): 1767.14
    Polar Surface Area: 113 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 340.2±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-017  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  0.1712
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -14.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0075
   Biowin2 (Non-Linear Model)     :   0.9280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0180  (months      )
   Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2877
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1416
 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):  9.49E-012 Pa (7.12E-014 mm Hg)
  Log Koa (Koawin est  ): 18.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+005 
       Octanol/air (Koa) model:  1.28E+006 
   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 =  62.8326 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.043 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    :  9.619E+004
      Log Koc:  4.983 

 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 = 2.843 (BCF = 697.1)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.653E+012  hours   (2.772E+011 days)
    Half-Life from Model Lake : 7.258E+013  hours   (3.024E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0188          4.08         1000       
   Water     8.19            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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