ChemSpider 2D Image | 5-(dimethylaminomethylidene)-3-(4-methylphenyl)-1,1-dioxo-1,3-thiazolidin-4-one | C13H16N2O3S

5-(dimethylaminomethylidene)-3-(4-methylphenyl)-1,1-dioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC13H16N2O3S
  • Average mass280.343 Da
  • Monoisotopic mass280.088165 Da
  • ChemSpider ID1219868

More details:

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

1,1-Dioxyde de 5-[(diméthylamino)méthylène]-3-(4-méthylphényl)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[(dimethylamino)methylene]-3-(4-methylphenyl)-, 1,1-dioxide [ACD/Index Name]
5-(dimethylaminomethylidene)-3-(4-methylphenyl)-1,1-dioxo-1,3-thiazolidin-4-one
5-[(Dimethylamino)methylen]-3-(4-methylphenyl)-1,3-thiazolidin-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
5-[(Dimethylamino)methylene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one 1,1-dioxide [ACD/IUPAC Name]
(5E)-5-[(dimethylamino)methylidene]-3-(4-methylphenyl)-1λ6,3-thiazolidine-1,1,4-trione
1164473-96-4 [RN]
MFCD00138820 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 461.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.9±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 73.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.04
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.05
Polar Surface Area: 66 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 204.3±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 8.36E-007 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):  343.7
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Sulfones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -9.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6736
   Biowin2 (Non-Linear Model)     :   0.5183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1958  (months      )
   Biowin4 (Primary Survey Model) :   3.2922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0210
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9128
 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):  0.000111 Pa (8.36E-007 mm Hg)
  Log Koa (Koawin est  ): 10.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.00938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2519 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169.1
      Log Koc:  2.228 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.918E+008  hours   (1.216E+007 days)
    Half-Life from Model Lake : 3.183E+009  hours   (1.326E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.61e-005       2.09         1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement