ChemSpider 2D Image | 1-(4-Chlorophenyl)-N-[4-(methylsulfamoyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide | C18H18ClN3O4S

1-(4-Chlorophenyl)-N-[4-(methylsulfamoyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC18H18ClN3O4S
  • Average mass407.871 Da
  • Monoisotopic mass407.070648 Da
  • ChemSpider ID2252928

More details:

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

1-(4-Chlorophenyl)-N-[4-(methylsulfamoyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-[4-(méthylsulfamoyl)phényl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-N-[4-(methylsulfamoyl)phenyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-chlorophenyl)-N-[4-[(methylamino)sulfonyl]phenyl]-5-oxo- [ACD/Index Name]
1-(4-Chloro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (4-methylsulfamoyl-phenyl)-amide
1-(4-chlorophenyl)-N-[4-(methylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
1-(4-chlorophenyl)-N-{4-[(methylamino)sulfonyl]phenyl}-5-oxo-3-pyrrolidinecarboxamide

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

BAS 10796300 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.66
ACD/KOC (pH 5.5): 282.68
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.66
ACD/KOC (pH 7.4): 282.67
Polar Surface Area: 104 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 281.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-014  (Modified Grain method)
    Subcooled liquid VP: 9.05E-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):  99.24
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.490E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7912
   Biowin2 (Non-Linear Model)     :   0.6420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9828  (months      )
   Biowin4 (Primary Survey Model) :   3.5048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1238
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7455
 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):  1.21E-009 Pa (9.05E-012 mm Hg)
  Log Koa (Koawin est  ): 14.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+003 
       Octanol/air (Koa) model:  236 
   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 =  23.3183 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.504 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    :  7584
      Log Koc:  3.880 

 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 = 0.599 (BCF = 3.97)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.459E+011  hours   (3.941E+010 days)
    Half-Life from Model Lake : 1.032E+013  hours   (4.3E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00199         11           1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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