ChemSpider 2D Image | 5-thiazolidineacetamide, N-(4-iodo-2-methylphenyl)-4-oxo-2-(phenylimino)-, (2E)- | C18H16IN3O2S

5-thiazolidineacetamide, N-(4-iodo-2-methylphenyl)-4-oxo-2-(phenylimino)-, (2E)-

  • Molecular FormulaC18H16IN3O2S
  • Average mass465.308 Da
  • Monoisotopic mass465.000793 Da
  • ChemSpider ID3610322

More details:

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

2-(2-Anilino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-(4-iod-2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Anilino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-(4-iodo-2-methylphenyl)acetamide [ACD/IUPAC Name]
2-(2-Anilino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-(4-iodo-2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
5-Thiazoleacetamide, 4,5-dihydro-N-(4-iodo-2-methylphenyl)-4-oxo-2-(phenylamino)- [ACD/Index Name]
5-thiazolidineacetamide, N-(4-iodo-2-methylphenyl)-4-oxo-2-(phenylimino)-, (2E)-
N-(4-iodo-2-methylphenyl)-2-[(2E)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-yl]acetamide
2-(2-anilino-4-oxo-1,3-thiazol-5-yl)-N-(4-iodo-2-methylphenyl)acetamide
625819-99-0 [RN]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.717
    Molar Refractivity: 109.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 221.17
    ACD/KOC (pH 5.5): 1659.41
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 220.93
    ACD/KOC (pH 7.4): 1657.65
    Polar Surface Area: 96 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 276.7±7.0 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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  5.716
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.887E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -14.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0734
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8840  (months      )
   Biowin4 (Primary Survey Model) :   3.0827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8612
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 17.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  4.85E+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 =  80.5808 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 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    :  1.976E+005
      Log Koc:  5.296 

 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 = 1.391 (BCF = 24.61)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+013  hours   (8.096E+011 days)
    Half-Life from Model Lake :  2.12E+014  hours   (8.832E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       2e-005          3.18         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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