ChemSpider 2D Image | N-[3-(Diethylsulfamoyl)-4-methylphenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide | C17H25N3O4S2

N-[3-(Diethylsulfamoyl)-4-methylphenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

  • Molecular FormulaC17H25N3O4S2
  • Average mass399.528 Da
  • Monoisotopic mass399.128632 Da
  • ChemSpider ID16899920

More details:

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

3-Thiazolidinepropanamide, N-[3-[(diethylamino)sulfonyl]-4-methylphenyl]-2-oxo- [ACD/Index Name]
N-[3-(Diethylsulfamoyl)-4-methylphenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamid [German] [ACD/IUPAC Name]
N-[3-(Diethylsulfamoyl)-4-methylphenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide [ACD/IUPAC Name]
N-[3-(Diéthylsulfamoyl)-4-méthylphényl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide [French] [ACD/IUPAC Name]

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: 1.597
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.81
ACD/KOC (pH 5.5): 346.63
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.81
ACD/KOC (pH 7.4): 346.63
Polar Surface Area: 120 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 305.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-011 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):  22.93
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9017
   Biowin2 (Non-Linear Model)     :   0.8339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   3.6018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0892
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6851
 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):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (Koawin est  ): 13.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  8.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8224 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 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    :  1406
      Log Koc:  3.148 

 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 = 1.219 (BCF = 16.56)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.494E+009  hours   (2.289E+008 days)
    Half-Life from Model Lake : 5.994E+010  hours   (2.497E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0427          4.68         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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