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Search term: MF = 'C_{24}H_{27}NO_{5}S_{2}'
ChemSpider 2D Image | (5Z)-3-(2,5-Dimethoxyphenyl)-5-[3-methoxy-4-(3-methylbutoxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one | C24H27NO5S2

(5Z)-3-(2,5-Dimethoxyphenyl)-5-[3-methoxy-4-(3-methylbutoxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC24H27NO5S2
  • Average mass473.605 Da
  • Monoisotopic mass473.133057 Da
  • ChemSpider ID1282340

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-(2,5-Dimethoxyphenyl)-5-[3-methoxy-4-(3-methylbutoxy)benzyliden]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-3-(2,5-Dimethoxyphenyl)-5-[3-methoxy-4-(3-methylbutoxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-3-(2,5-Diméthoxyphényl)-5-[3-méthoxy-4-(3-méthylbutoxy)benzylidène]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 3-(2,5-dimethoxyphenyl)-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylene]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-3-(2,5-dimethoxyphenyl)-5-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene}-2-sulfanylidene-1,3-thiazolidin-4-one
3-(2,5-dimethoxyphenyl)-5-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylene}-2-thioxo-1,3-thiazolidin-4-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.2±34.3 °C
Index of Refraction: 1.634
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2615.39
ACD/KOC (pH 5.5): 9724.52
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2615.39
ACD/KOC (pH 7.4): 9724.53
Polar Surface Area: 115 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 365.4±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-014  (Modified Grain method)
    Subcooled liquid VP: 7.96E-012 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):  0.1104
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.564E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -10.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2599
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8659  (months      )
   Biowin4 (Primary Survey Model) :   3.6783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1776
 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):  1.06E-009 Pa (7.96E-012 mm Hg)
  Log Koa (Koawin est  ): 15.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+003 
       Octanol/air (Koa) model:  679 
   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 = 184.2926 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 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    :  6.633E+004
      Log Koc:  4.822 

 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 = 2.889 (BCF = 774.4)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.154E+009  hours   (1.314E+008 days)
    Half-Life from Model Lake : 3.441E+010  hours   (1.434E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0268          1.26         1000       
   Water     10.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  15.1            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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