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Search term: MF = 'C_{18}H_{21}N_{3}O_{5}S_{2}'
ChemSpider 2D Image | 4-Methanesulfonylamino-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide | C18H21N3O5S2

4-Methanesulfonylamino-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide

  • Molecular FormulaC18H21N3O5S2
  • Average mass423.506 Da
  • Monoisotopic mass423.092255 Da
  • ChemSpider ID2249114

More details:

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

4-[(Methylsulfonyl)amino]-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-[(Methylsulfonyl)amino]-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide [ACD/IUPAC Name]
4-[(Méthylsulfonyl)amino]-N-[4-(1-pyrrolidinylsulfonyl)phényl]benzamide [French] [ACD/IUPAC Name]
4-[(methylsulfonyl)amino]-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
4-Methanesulfonylamino-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide
Benzamide, 4-[(methylsulfonyl)amino]-N-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
4-(methylsulfonamido)-N-(4-(pyrrolidin-1-ylsulfonyl)phenyl)benzamide
4-METHANESULFONAMIDO-N-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]BENZAMIDE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL261808/

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

BAS 11088617 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.11
ACD/KOC (pH 5.5): 218.67
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 101.19
Polar Surface Area: 129 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 286.4±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-015  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  15.43
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -14.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7561
   Biowin2 (Non-Linear Model)     :   0.4222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2091  (months      )
   Biowin4 (Primary Survey Model) :   3.4422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2761
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0549
 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):  7.03E-010 Pa (5.27E-012 mm Hg)
  Log Koa (Koawin est  ): 17.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E+003 
       Octanol/air (Koa) model:  2.56E+004 
   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 =  58.0863 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.210 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    :  3885
      Log Koc:  3.589 

 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 = 1.240 (BCF = 17.37)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+013  hours   (6.469E+011 days)
    Half-Life from Model Lake : 1.694E+014  hours   (7.058E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000149        4.42         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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