ChemSpider 2D Image | 3-[(2-Chloro-phenylamino)-methyl]-thiazolidine-2,4-dione | C10H9ClN2O2S

3-[(2-Chloro-phenylamino)-methyl]-thiazolidine-2,4-dione

  • Molecular FormulaC10H9ClN2O2S
  • Average mass256.709 Da
  • Monoisotopic mass256.007324 Da
  • ChemSpider ID2120829

More details:






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

2,4-Thiazolidinedione, 3-[[(2-chlorophenyl)amino]methyl]- [ACD/Index Name]
3-[(2-Chloro-phenylamino)-methyl]-thiazolidine-2,4-dione
3-{[(2-Chlorophenyl)amino]methyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
3-{[(2-Chlorophényl)amino]méthyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
3-{[(2-Chlorphenyl)amino]methyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
331657-37-5 [RN]
5377-23-1 [RN]
ST50740323

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

BAS 00262521 [DBID]
BIM-0019596.P001 [DBID]
CBMicro_019737 [DBID]
ZINC04953779 [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: 435.7±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.3±30.4 °C
Index of Refraction: 1.689
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 146.11
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.42
ACD/KOC (pH 7.4): 146.13
Polar Surface Area: 75 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 169.1±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  1521
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3664.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -5.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2092
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1011
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 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):  4.15E-005 Pa (3.11E-007 mm Hg)
  Log Koa (Koawin est  ): 7.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  3.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.000279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8064 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.21
      Log Koc:  1.846 

 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 = 0.341 (BCF = 2.193)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.43E+004  hours   (1013 days)
    Half-Life from Model Lake : 2.653E+005  hours   (1.105E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.222           4.15         1000       
   Water     41.7            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 739 hr




                    

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