ChemSpider 2D Image | 4-[(E)-{(5Z)-5-[3,5-Dichloro-4-(2-propyn-1-yloxy)benzylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene}amino]benzoic acid | C21H14Cl2N2O4S

4-[(E)-{(5Z)-5-[3,5-Dichloro-4-(2-propyn-1-yloxy)benzylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene}amino]benzoic acid

  • Molecular FormulaC21H14Cl2N2O4S
  • Average mass461.318 Da
  • Monoisotopic mass460.005127 Da
  • ChemSpider ID1416220

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{(5Z)-5-[3,5-Dichlor-4-(2-propin-1-yloxy)benzyliden]-3-methyl-4-oxo-1,3-thiazolidin-2-yliden}amino]benzoesäure [German] [ACD/IUPAC Name]
4-[(E)-{(5Z)-5-[3,5-Dichloro-4-(2-propyn-1-yloxy)benzylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene}amino]benzoic acid [ACD/IUPAC Name]
Acide 4-[(E)-{(5Z)-5-[3,5-dichloro-4-(2-propyn-1-yloxy)benzylidène]-3-méthyl-4-oxo-1,3-thiazolidin-2-ylidène}amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2E,5Z)-5-[[3,5-dichloro-4-(2-propyn-1-yloxy)phenyl]methylene]-3-methyl-4-oxo-2-thiazolidinylidene]amino]- [ACD/Index Name]
354790-91-3 [RN]
4-((E)-((Z)-5-(3,5-dichloro-4-(prop-2-yn-1-yloxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
4-({5-[3,5-dichloro-4-(2-propynyloxy)benzylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene}amino)benzoic acid
4-[[(5Z)-5-[(3,5-DICHLORO-4-PROP-2-YNOXYPHENYL)METHYLIDENE]-3-METHYL-4-OXO-1,3-THIAZOLIDIN-2-YLIDENE]AMINO]BENZOIC ACID

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

AO-081/14455023 [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: 666.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 356.8±34.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 119.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 293.07
    ACD/KOC (pH 5.5): 922.51
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 7.21
    ACD/KOC (pH 7.4): 22.70
    Polar Surface Area: 105 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 330.1±7.0 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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-011 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):  0.3734
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56179 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.600E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -17.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6820
   Biowin2 (Non-Linear Model)     :   0.4474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1562
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7924
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 21.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  2.27E+009 
   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 =  62.2582 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.062 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec
      Half-Life =     0.545 Days (at 7E11 mol/cm3)
      Half-Life =     13.078 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    :  5.893E+004
      Log Koc:  4.770 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.522E+016  hours   (1.468E+015 days)
    Half-Life from Model Lake : 3.843E+017  hours   (1.601E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       6.83e-009       3.13         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.37            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

    Click to predict properties on the Chemicalize site


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