ChemSpider 2D Image | 3-Methyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide | C18H20N2O3S

3-Methyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide

  • Molecular FormulaC18H20N2O3S
  • Average mass344.428 Da
  • Monoisotopic mass344.119476 Da
  • ChemSpider ID727178

More details:

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

3-Methyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Methyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide [ACD/IUPAC Name]
3-Méthyl-N-[4-(1-pyrrolidinylsulfonyl)phényl]benzamide [French] [ACD/IUPAC Name]
3-METHYL-N-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]BENZAMIDE
Benzamide, 3-methyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
(3-methylphenyl)-N-[4-(pyrrolidinylsulfonyl)phenyl]carboxamide
327067-56-1 [RN]
3-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
3-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
3-Methyl-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide
More...

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

AN-329/14789063 [DBID]
EU-0078332 [DBID]
ZINC00357493 [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: 1.633
    Molar Refractivity: 93.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.69
    ACD/KOC (pH 5.5): 1119.92
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.68
    ACD/KOC (pH 7.4): 1119.92
    Polar Surface Area: 75 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 262.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  3.307
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.8000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0002
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3471
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  112 
   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 =  20.4538 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.275 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    :  3925
      Log Koc:  3.594 

 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 = 2.281 (BCF = 191)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.744E+009  hours   (1.143E+008 days)
    Half-Life from Model Lake : 2.993E+010  hours   (1.247E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00146         12.5         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement