ChemSpider 2D Image | IMB-10 | C19H15NOS2

IMB-10

  • Molecular FormulaC19H15NOS2
  • Average mass337.458 Da
  • Monoisotopic mass337.059509 Da
  • ChemSpider ID1270103
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-3-(2-Methylphenyl)-5-[(2E)-3-phenyl-2-propen-1-yliden]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-3-(2-Methylphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-3-(2-Méthylphényl)-5-[(2E)-3-phényl-2-propén-1-ylidène]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5Z)-3-(2-Methylphenyl)-5-[(2E)-3-phenylprop-2-en-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one
307525-40-2 [RN]
4-Thiazolidinone, 3-(2-methylphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-, (5Z)- [ACD/Index Name]
IMB-10
(5Z)-3-(2-methylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(2-methylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-thioxo-4-thiazolidinone
(5Z)-3-(2-methylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-thioxo-thiazolidin-4-one
More...

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

9DDO6X234Z [DBID]
BAS 00556013 [DBID]
CBDivE_015272 [DBID]
UNII:9DDO6X234Z [DBID]
UNII-9DDO6X234Z [DBID]
ZINC01228322 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.7±31.5 °C
Index of Refraction: 1.720
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 510.31
ACD/KOC (pH 5.5): 3019.06
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 510.31
ACD/KOC (pH 7.4): 3019.06
Polar Surface Area: 78 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 254.5±5.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.45E-009 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):  1.638
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9648
 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):  3.27E-007 Pa (2.45E-009 mm Hg)
  Log Koa (Koawin est  ): 10.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18 
       Octanol/air (Koa) model:  0.00773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3900 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7438
      Log Koc:  3.871 

 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 = 2.594 (BCF = 392.6)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.267E+004  hours   (3028 days)
    Half-Life from Model Lake :  7.93E+005  hours   (3.304E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0549          1.46         1000       
   Water     15.7            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  7.12            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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