ChemSpider 2D Image | N-(4-{[4-(1-Pyrrolidinylsulfonyl)phenyl]sulfamoyl}phenyl)acetamide | C18H21N3O5S2

N-(4-{[4-(1-Pyrrolidinylsulfonyl)phenyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC18H21N3O5S2
  • Average mass423.506 Da
  • Monoisotopic mass423.092255 Da
  • ChemSpider ID930198

More details:

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

Acetamide, N-[4-[[[4-(1-pyrrolidinylsulfonyl)phenyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(1-Pyrrolidinylsulfonyl)phenyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(1-Pyrrolidinylsulfonyl)phenyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(1-Pyrrolidinylsulfonyl)phényl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
MFCD01971536
N-(4-{[4-(1-pyrrolidinylsulfonyl)anilino]sulfonyl}phenyl)acetamide
N-(4-{[4-(pyrrolidin-1-ylsulfonyl)phenyl]sulfamoyl}phenyl)acetamide
N-(4-{[4-(PYRROLIDINE-1-SULFONYL)PHENYL]SULFAMOYL}PHENYL)ACETAMIDE
N-[4-({[4-(1-pyrrolidinylsulfonyl)phenyl]amino}sulfonyl)phenyl]acetamide
N-[4-({[4-(pyrrolidin-1-ylsulfonyl)phenyl]amino}sulfonyl)phenyl]acetamide
More...

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

BAS 07783229 [DBID]
MLS000067521 [DBID]
SMR000124937 [DBID]
ZINC00810763 [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: 1.655
    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: 2.42
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.10
    ACD/KOC (pH 5.5): 307.95
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 12.98
    ACD/KOC (pH 7.4): 189.51
    Polar Surface Area: 129 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 68.5±3.0 dyne/cm
    Molar Volume: 289.2±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) =  2.36

 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):  20.98
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -14.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.855
      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  ): 16.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E+003 
       Octanol/air (Koa) model:  1.76E+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 =  27.3610 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.691 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    :  9899
      Log Koc:  3.996 

 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 = 1.120 (BCF = 13.17)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.539E+013  hours   (6.412E+011 days)
    Half-Life from Model Lake : 1.679E+014  hours   (6.994E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00016         9.38         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement