Found 831 results

Search term: MF = 'C_{22}H_{20}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 4-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide | C22H20N2O4S2

4-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide

  • Molecular FormulaC22H20N2O4S2
  • Average mass440.535 Da
  • Monoisotopic mass440.086456 Da
  • ChemSpider ID1464429

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiazolidinebutanamide, 5-(1,3-benzodioxol-5-ylmethylene)-N-(4-methylphenyl)-4-oxo-2-thioxo-, (5Z)- [ACD/Index Name]
4-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylen)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamid [German] [ACD/IUPAC Name]
4-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide [ACD/IUPAC Name]
4-[(5Z)-5-(1,3-Benzodioxol-5-ylméthylène)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(4-méthylphényl)butanamide [French] [ACD/IUPAC Name]
300674-81-1 [RN]
4-(5-Benzo[1,3]dioxol-5-ylmethylene-4-oxo-2-thioxo-thiazolidin-3-yl)-N-p-tolyl-butyramide
4-[(5Z)-5-(1,3-BENZODIOXOL-5-YLMETHYLIDENE)-4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-3-YL]-N-(4-METHYLPHENYL)BUTANAMIDE
4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide
4-[5-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)]-N-(4-methylphenyl)butanamide

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

BAS 02056954 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.710
    Molar Refractivity: 119.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.76
    ACD/KOC (pH 5.5): 1050.47
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.77
    ACD/KOC (pH 7.4): 1050.50
    Polar Surface Area: 125 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 75.2±5.0 dyne/cm
    Molar Volume: 306.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-016  (Modified Grain method)
    Subcooled liquid VP: 1.77E-013 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):  31.86
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.81 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -10.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3181
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0250  (months      )
   Biowin4 (Primary Survey Model) :   3.5350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0752
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9038
 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):  2.36E-011 Pa (1.77E-013 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+005 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.2440 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.979 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 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    :  91.01
      Log Koc:  1.959 

 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 = 0.859 (BCF = 7.236)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.251E+009  hours   (1.355E+008 days)
    Half-Life from Model Lake : 3.547E+010  hours   (1.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.032           0.789        1000       
   Water     28.7            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement