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Search term: MF = 'C_{20}H_{23}NO_{4}S'
ChemSpider 2D Image | TCMDC-125738 | C20H23NO4S

TCMDC-125738

  • Molecular FormulaC20H23NO4S
  • Average mass373.466 Da
  • Monoisotopic mass373.134766 Da
  • ChemSpider ID2135486

More details:

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

3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
3-[2-(3,4-Diméthoxyphényl)éthyl]-2-(4-méthoxyphényl)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-methoxy-phenyl)-thiazolidin-4-one
4-Thiazolidinone, 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)- [ACD/Index Name]
TCMDC-125738
207234-49-9 [RN]
3-{2-[3,4-bis(methyloxy)phenyl]ethyl}-2-[4-(methyloxy)phenyl]-1,3-thiazolidin-4-one
AC1MERMS
AGN-PC-0JZ3DY
More...

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

AG-690/11820320 [DBID]
BAS 00717195 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.306418001 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.1±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.59
ACD/KOC (pH 5.5): 1519.70
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.59
ACD/KOC (pH 7.4): 1519.70
Polar Surface Area: 73 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 310.2±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  8.137
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2303
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0704  (months      )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3758
   Biowin6 (MITI Non-Linear Model):   0.1546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2872
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 14.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  60.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3495 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.016E+005
      Log Koc:  5.007 

 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 = 1.770 (BCF = 58.82)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.072E+009  hours   (2.947E+008 days)
    Half-Life from Model Lake : 7.715E+010  hours   (3.214E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       5.62e-005       1.83         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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