ChemSpider 2D Image | 3-methyl-N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]benzamide | C19H23N3O3S

3-methyl-N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]benzamide

  • Molecular FormulaC19H23N3O3S
  • Average mass373.469 Da
  • Monoisotopic mass373.146027 Da
  • ChemSpider ID1031857

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

3-methyl-N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]benzamide
3-Methyl-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3-Methyl-N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}benzamide [ACD/IUPAC Name]
3-Méthyl-N-{4-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-methyl-N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]- [ACD/Index Name]
(3-methylphenyl)-N-{4-[(4-methylpiperazinyl)sulfonyl]phenyl}carboxamide
3-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
3-METHYL-N-[4-(4-METHYLPIPERAZIN-1-YLSULFONYL)PHENYL]BENZAMIDE
3-Methyl-N-[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-benzamide
3-methyl-N-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42548499 [DBID]
MLS000549928 [DBID]
SMR000113600 [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: 1.620
    Molar Refractivity: 102.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 7.62
    ACD/KOC (pH 5.5): 95.82
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.30
    ACD/KOC (pH 7.4): 431.41
    Polar Surface Area: 78 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 291.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 5.65E-010 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):  27.58
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.330E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6293
   Biowin2 (Non-Linear Model)     :   0.2229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9900  (months      )
   Biowin4 (Primary Survey Model) :   3.1578  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1706
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5015
 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):  7.53E-008 Pa (5.65E-010 mm Hg)
  Log Koa (Koawin est  ): 16.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.8 
       Octanol/air (Koa) model:  1.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9704 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4971
      Log Koc:  3.696 

 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 = 1.292 (BCF = 19.57)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.645E+012  hours   (3.185E+011 days)
    Half-Life from Model Lake :  8.34E+013  hours   (3.475E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       2.12e-006       2.23         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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