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ChemSpider 2D Image | 5-Furan-2-ylmethylene-3-phenethyl-2-thioxo-thiazolidin-4-one | C16H13NO2S2

5-Furan-2-ylmethylene-3-phenethyl-2-thioxo-thiazolidin-4-one

  • Molecular FormulaC16H13NO2S2
  • Average mass315.410 Da
  • Monoisotopic mass315.038757 Da
  • ChemSpider ID1373188
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-5-(2-Furylmethylen)-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-(2-Furylmethylene)-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-(2-Furylméthylène)-3-(2-phényléthyl)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-(2-furanylmethylene)-3-(2-phenylethyl)-2-thioxo-, (5Z)- [ACD/Index Name]
5-Furan-2-ylmethylene-3-phenethyl-2-thioxo-thiazolidin-4-one
(5Z)-5-(furan-2-ylmethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-(furan-2-ylmethylidene)-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
(5Z)-5-[(furan-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
851303-33-8 [RN]
AC1LWJNM
More...

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

AG-690/36722003 [DBID]
BAS 01151131 [DBID]
BIM-0025061.P001 [DBID]
ZINC00975041 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 461.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.1±31.5 °C
Index of Refraction: 1.704
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.49
ACD/KOC (pH 5.5): 895.92
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.49
ACD/KOC (pH 7.4): 895.92
Polar Surface Area: 91 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 227.9±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-008 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):  21.58
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.519E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9903
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0339
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4464
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 10.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8954 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.338 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.074E+004
      Log Koc:  4.031 

 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 = 1.703 (BCF = 50.41)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.148E+006  hours   (8.951E+004 days)
    Half-Life from Model Lake : 2.344E+007  hours   (9.765E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0637          2.22         1000       
   Water     16.7            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.498           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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