ChemSpider 2D Image | MFCD04442020 | C23H19N3O5S

MFCD04442020

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID1602487
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-2-(3-Methyl-1-benzofuran-2-yl)-5-(3,4,5-trimethoxybenzyliden)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5E)-2-(3-Methyl-1-benzofuran-2-yl)-5-(3,4,5-trimethoxybenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5E)-2-(3-Méthyl-1-benzofuran-2-yl)-5-(3,4,5-triméthoxybenzylidène)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
606953-02-0 [RN]
MFCD04442020
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 2-(3-methyl-2-benzofuranyl)-5-[(3,4,5-trimethoxyphenyl)methylene]-, (5E)- [ACD/Index Name]
(5E)-2-(3-methyl-1-benzofuran-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5E)-2-(3-methyl-1-benzofuran-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
2-(3-methylbenzo[d]furan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylene]-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one
2-(3-Methylbenzofuran-2-yl)-5-(3,4,5-trimethoxybenzylidene)thiazolo[3,2-b][1,2,4]triazol-6(5H)-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 666.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 357.1±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 794.16
ACD/KOC (pH 5.5): 4143.37
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.16
ACD/KOC (pH 7.4): 4143.37
Polar Surface Area: 114 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 314.4±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-014  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  0.112
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.064E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9840
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9567  (months      )
   Biowin4 (Primary Survey Model) :   3.3621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0588
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1135
 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):  5.33E-009 Pa (4E-011 mm Hg)
  Log Koa (Koawin est  ): 18.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  563 
       Octanol/air (Koa) model:  4.51E+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 = 300.3437 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.641 Min
   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    :  2.49E+006
      Log Koc:  6.396 

 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 = 3.021 (BCF = 1050)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+012  hours   (5.747E+010 days)
    Half-Life from Model Lake : 1.505E+013  hours   (6.269E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.000149        0.802        1000       
   Water     6.8             1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.31e+003 hr




                    

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