ChemSpider 2D Image | N-(4-Chlorophenyl)-2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide | C17H13ClN2O3S

N-(4-Chlorophenyl)-2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide

  • Molecular FormulaC17H13ClN2O3S
  • Average mass360.815 Da
  • Monoisotopic mass360.033539 Da
  • ChemSpider ID2799050

More details:

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

5-Thiazolidineacetamide, N-(4-chlorophenyl)-2,4-dioxo-3-phenyl- [ACD/Index Name]
N-(4-Chlorophenyl)-2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-(2,4-dioxo-3-phényl-1,3-thiazolidin-5-yl)acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamid [German] [ACD/IUPAC Name]
2-(2,4-dioxo-3-phenyl(1,3-thiazolidin-5-yl))-N-(4-chlorophenyl)acetamide
405916-21-4 [RN]
AC1MSM8F
AGN-PC-0KAH7W
CHEMBL1303952
MLS000768453
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0016845 [DBID]
ZINC02324840 [DBID]
ZINC02324841 [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: 1.684
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 44.01
    ACD/KOC (pH 5.5): 522.47
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 44.01
    ACD/KOC (pH 7.4): 522.47
    Polar Surface Area: 92 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 246.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  95.67
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -10.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7316
   Biowin2 (Non-Linear Model)     :   0.5890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1630  (months      )
   Biowin4 (Primary Survey Model) :   3.3721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0927
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7093
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 12.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6636 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.813 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    :  2168
      Log Koc:  3.336 

 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 = 0.874 (BCF = 7.482)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+009  hours   (8.275E+007 days)
    Half-Life from Model Lake : 2.167E+010  hours   (9.027E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.132           7.62         1000       
   Water     25.2            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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