ChemSpider 2D Image | 4-(Dimethylsulfamoyl)-N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl}benzamide | C22H27N3O4S

4-(Dimethylsulfamoyl)-N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl}benzamide

  • Molecular FormulaC22H27N3O4S
  • Average mass429.533 Da
  • Monoisotopic mass429.172241 Da
  • ChemSpider ID1079556

More details:

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

4-(Dimethylsulfamoyl)-N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-(Dimethylsulfamoyl)-N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl}benzamide [ACD/IUPAC Name]
4-(Diméthylsulfamoyl)-N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(dimethylamino)sulfonyl]-N-[4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl]- [ACD/Index Name]
{4-[(dimethylamino)sulfonyl]phenyl}-N-[4-(3-oxo-3-pyrrolidinylpropyl)phenyl]carboxamide
4-(dimethylsulfamoyl)-N-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]phenyl}benzamide
4-[(dimethylamino)sulfonyl]-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]benzamide
4-[(dimethylamino)sulfonyl]-N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl}benzamide

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

MLS000096738 [DBID]
SMR000074025 [DBID]
ZINC01108282 [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: 1.616
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.81
ACD/KOC (pH 5.5): 570.87
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.81
ACD/KOC (pH 7.4): 570.86
Polar Surface Area: 95 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 332.6±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  19.92
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.348E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0180
   Biowin2 (Non-Linear Model)     :   0.9463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0667  (months      )
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7981
 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):  9.59E-010 Pa (7.19E-012 mm Hg)
  Log Koa (Koawin est  ): 15.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+003 
       Octanol/air (Koa) model:  2.15E+003 
   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 =  45.3788 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.828 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    :  1.06E+004
      Log Koc:  4.025 

 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 = 1.106 (BCF = 12.75)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+012  hours   (8.288E+010 days)
    Half-Life from Model Lake :  2.17E+013  hours   (9.042E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.000906        5.66         1000       
   Water     16.9            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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