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ChemSpider 2D Image | (5E)-5-Benzylidene-3-{[(4-iodophenyl)amino]methyl}-1,3-thiazolidine-2,4-dione | C17H13IN2O2S

(5E)-5-Benzylidene-3-{[(4-iodophenyl)amino]methyl}-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC17H13IN2O2S
  • Average mass436.267 Da
  • Monoisotopic mass435.974243 Da
  • ChemSpider ID1140323
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-5-Benzyliden-3-{[(4-iodphenyl)amino]methyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-Benzylidene-3-{[(4-iodophenyl)amino]methyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-Benzylidène-3-{[(4-iodophényl)amino]méthyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 3-[[(4-iodophenyl)amino]methyl]-5-(phenylmethylene)-, (5E)- [ACD/Index Name]
5-Benzylidene-3-{[(4-iodophenyl)amino]methyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]

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

BIM-0029177.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 565.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.8±32.9 °C
Index of Refraction: 1.776
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.91
ACD/KOC (pH 5.5): 3025.51
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 512.10
ACD/KOC (pH 7.4): 3026.63
Polar Surface Area: 75 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 73.6±3.0 dyne/cm
Molar Volume: 247.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-010 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):  0.825
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.070E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -7.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3244
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0772  (months      )
   Biowin4 (Primary Survey Model) :   2.9877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1300
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 11.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  0.0512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8525 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   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    :  4791
      Log Koc:  3.680 

 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 = 2.314 (BCF = 206.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+006  hours   (5.341E+004 days)
    Half-Life from Model Lake : 1.398E+007  hours   (5.827E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0547          2.26         1000       
   Water     12.9            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  3.11            1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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