Found 3238 results

Search term: MF = 'C_{25}H_{23}N_{3}O_{4}S'
ChemSpider 2D Image | MFCD03665831 | C25H23N3O4S

MFCD03665831

  • Molecular FormulaC25H23N3O4S
  • Average mass461.533 Da
  • Monoisotopic mass461.140930 Da
  • ChemSpider ID1508874

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(3-Ethoxy-4-propoxybenzyliden)-2-(3-methyl-1-benzofuran-2-yl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-(3-Ethoxy-4-propoxybenzylidene)-2-(3-methyl-1-benzofuran-2-yl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5E)-5-(3-Éthoxy-4-propoxybenzylidène)-2-(3-méthyl-1-benzofuran-2-yl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
618078-25-4 [RN]
MFCD03665831
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 5-[(3-ethoxy-4-propoxyphenyl)methylene]-2-(3-methyl-2-benzofuranyl)-, (5E)- [ACD/Index Name]
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
5-(3-Ethoxy-4-propoxybenzylidene)-2-(3-methylbenzofuran-2-yl)thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
5-[(3-ethoxy-4-propoxyphenyl)methylene]-2-(3-methylbenzo[d]furan-2-yl)-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 665.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.5±34.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 127.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.04
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 11931.42
    ACD/KOC (pH 5.5): 28819.39
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 11931.42
    ACD/KOC (pH 7.4): 28819.39
    Polar Surface Area: 105 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 341.0±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.003984
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.417E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -11.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8463
   Biowin2 (Non-Linear Model)     :   0.8218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9881  (months      )
   Biowin4 (Primary Survey Model) :   3.2676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0162
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0024
 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):  2.72E-009 Pa (2.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  4.65E+005 
   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 = 139.0924 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 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    :  4.89E+006
      Log Koc:  6.689 

 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 = 4.259 (BCF = 1.815e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.533E+010  hours   (1.472E+009 days)
    Half-Life from Model Lake : 3.854E+011  hours   (1.606E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.00484         1.62         1000       
   Water     1.76            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

    Click to predict properties on the Chemicalize site


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