ChemSpider 2D Image | 7-({[4-Allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one | C19H15N5O3S2

7-({[4-Allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

  • Molecular FormulaC19H15N5O3S2
  • Average mass425.484 Da
  • Monoisotopic mass425.061615 Da
  • ChemSpider ID12785398

More details:

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

5H-Thiazolo[3,2-a]pyrimidin-5-one, 7-[[[5-(1,3-benzodioxol-5-yl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
7-({[4-Allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-on [German] [ACD/IUPAC Name]
7-({[4-Allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one [ACD/IUPAC Name]
7-({[4-Allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one [French] [ACD/IUPAC Name]
7-({[4-allyl-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]thio}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
7-({[5-(1,3-benzodioxol-5-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
7-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-thiazolo[3,2-a]pyrimidin-5-one
7-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
MFCD07612683

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 645.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.1±34.3 °C
    Index of Refraction: 1.783
    Molar Refractivity: 113.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.65
    ACD/KOC (pH 5.5): 271.65
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.65
    ACD/KOC (pH 7.4): 271.68
    Polar Surface Area: 132 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 68.7±7.0 dyne/cm
    Molar Volume: 269.8±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-014  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  1.814
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -17.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0190
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0885  (months      )
   Biowin4 (Primary Survey Model) :   3.5935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1438
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1712
 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):  2.92E-009 Pa (2.19E-011 mm Hg)
  Log Koa (Koawin est  ): 21.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  3.65E+008 
   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 = 128.9107 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.512500 E-17 cm3/molecule-sec
      Half-Life =     0.456 Days (at 7E11 mol/cm3)
      Half-Life =     10.947 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    :  6.935E+005
      Log Koc:  5.841 

 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 = 2.067 (BCF = 116.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+016  hours   (7.863E+014 days)
    Half-Life from Model Lake : 2.059E+017  hours   (8.577E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       2.33e-008       1.68         1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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