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Search term: MF = 'C_{21}H_{15}NO_{3}S_{2}'
ChemSpider 2D Image | MFCD01033666 | C21H15NO3S2

MFCD01033666

  • Molecular FormulaC21H15NO3S2
  • Average mass393.479 Da
  • Monoisotopic mass393.049347 Da
  • ChemSpider ID1484827

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-(2-Furylmethyl)-5-(3-phenoxybenzyliden)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-3-(2-Furylmethyl)-5-(3-phenoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-3-(2-Furylméthyl)-5-(3-phénoxybenzylidène)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
3-Furan-2-ylmethyl-5-(3-phenoxy-benzylidene)-2-thioxo-thiazolidin-4-one
4-Thiazolidinone, 3-(2-furanylmethyl)-5-[(3-phenoxyphenyl)methylene]-2-thioxo-, (5E)- [ACD/Index Name]
MFCD01033666
1103516-22-8 [RN]

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

BAS 00474138 [DBID]
ZINC02322580 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.8±32.9 °C
Index of Refraction: 1.730
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 476.36
ACD/KOC (pH 5.5): 2873.90
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 476.36
ACD/KOC (pH 7.4): 2873.90
Polar Surface Area: 100 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 276.3±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.335
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.290E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -9.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0304
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2393  (months      )
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0875
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5616
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 14.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  36.9 
   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 = 161.1271 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.042E+004
      Log Koc:  4.956 

 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 = 2.908 (BCF = 808.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+008  hours   (6.072E+006 days)
    Half-Life from Model Lake :  1.59E+009  hours   (6.624E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0294          1.42         1000       
   Water     10.4            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  15.8            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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