ChemSpider 2D Image | (5E)-5-Benzylidene-3-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione | C25H20N2O3S

(5E)-5-Benzylidene-3-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC25H20N2O3S
  • Average mass428.503 Da
  • Monoisotopic mass428.119476 Da
  • ChemSpider ID10178006

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-Benzyliden-3-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-Benzylidene-3-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-Benzylidène-3-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 3-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-5-(phenylmethylene)-, (5E)- [ACD/Index Name]
(5E)-5-benzylidene-3-(3-carbazol-9-yl-2-hydroxypropyl)-1,3-thiazolidine-2,4-dione
1164459-62-4 [RN]
3-(3-carbazol-9-yl-2-hydroxypropyl)-5-(phenylmethylene)-1,3-thiazolidine-2,4-d ione
3-(3-carbazol-9-yl-2-hydroxypropyl)-5-(phenylmethylene)-1,3-thiazolidine-2,4-dione
3-(3-Carbazol-9-yl-2-hydroxy-propyl)-5-[1-phenyl-meth-(E)-ylidene]-thiazolidine-2,4-dione
5-Benzylidene-3-(3-carbazol-9-yl-2-hydroxy-propyl)-thiazolidine-2,4-dione

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

MLS000589583 [DBID]
SMR000213001 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 328.7±34.3 °C
    Index of Refraction: 1.697
    Molar Refractivity: 123.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2917.57
    ACD/KOC (pH 5.5): 10516.16
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2917.57
    ACD/KOC (pH 7.4): 10516.15
    Polar Surface Area: 88 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 320.1±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-019  (Modified Grain method)
    Subcooled liquid VP: 2.7E-016 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):  0.02723
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.845E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6251
   Biowin2 (Non-Linear Model)     :   0.0845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1794  (months      )
   Biowin4 (Primary Survey Model) :   3.0758  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3252
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3158
 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):  3.6E-014 Pa (2.7E-016 mm Hg)
  Log Koa (Koawin est  ): 17.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+007 
       Octanol/air (Koa) model:  1.02E+005 
   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 = 268.1218 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.722 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.901E+004
      Log Koc:  4.279 

 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 = 2.043 (BCF = 110.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.026E+011  hours   (3.344E+010 days)
    Half-Life from Model Lake : 8.756E+012  hours   (3.648E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0224          0.892        1000       
   Water     12              1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  9.61            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement