ChemSpider 2D Image | N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-[(2-oxo-4-phenyl-1-pyrrolidinyl)sulfonyl]benzamide | C21H20N4O4S2

N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-[(2-oxo-4-phenyl-1-pyrrolidinyl)sulfonyl]benzamide

  • Molecular FormulaC21H20N4O4S2
  • Average mass456.538 Da
  • Monoisotopic mass456.092590 Da
  • ChemSpider ID3136535

More details:

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

Benzamide, N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(2-oxo-4-phenyl-1-pyrrolidinyl)sulfonyl]- [ACD/Index Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-[(2-oxo-4-phenyl-1-pyrrolidinyl)sulfonyl]benzamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-[(2-oxo-4-phenyl-1-pyrrolidinyl)sulfonyl]benzamide [ACD/IUPAC Name]
N-(5-Éthyl-1,3,4-thiadiazol-2-yl)-3-[(2-oxo-4-phényl-1-pyrrolidinyl)sulfonyl]benzamide [French] [ACD/IUPAC Name]
N-(5-ethyl(1,3,4-thiadiazol-2-yl)){3-[(2-oxo-4-phenylpyrrolidinyl)sulfonyl]phenyl}carboxamide
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-3-(2-oxo-4-phenyl-pyrrolidine-1-sulfonyl)-benzamide
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(2-oxo-4-phenylpyrrolidin-1-yl)sulfonyl]benzamide

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

A3285/0139831 [DBID]
MLS000522859 [DBID]
SMR000128125 [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: 1.663
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.77
ACD/KOC (pH 5.5): 494.39
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.43
ACD/KOC (pH 7.4): 441.81
Polar Surface Area: 146 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 315.3±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-018  (Modified Grain method)
    Subcooled liquid VP: 2.16E-014 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):  11.35
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.187E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -15.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9778
   Biowin2 (Non-Linear Model)     :   0.8976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0084  (months      )
   Biowin4 (Primary Survey Model) :   3.2623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4711
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8952
 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):  2.88E-012 Pa (2.16E-014 mm Hg)
  Log Koa (Koawin est  ): 17.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+006 
       Octanol/air (Koa) model:  7.48E+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 =  31.3291 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.097 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    :  5722
      Log Koc:  3.758 

 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 = 1.173 (BCF = 14.88)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.792E+013  hours   (2.413E+012 days)
    Half-Life from Model Lake : 6.318E+014  hours   (2.633E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0127          8.19         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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