ChemSpider 2D Image | 5-{[4-(2-Hydroxyethyl)-1-piperazinyl](4-methylphenyl)methyl}-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol | C19H25N5O2S

5-{[4-(2-Hydroxyethyl)-1-piperazinyl](4-methylphenyl)methyl}-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

  • Molecular FormulaC19H25N5O2S
  • Average mass387.499 Da
  • Monoisotopic mass387.172882 Da
  • ChemSpider ID3277617

More details:

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

5-{[4-(2-Hydroxyethyl)-1-piperazinyl](4-methylphenyl)methyl}-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [German] [ACD/IUPAC Name]
5-{[4-(2-Hydroxyethyl)-1-piperazinyl](4-methylphenyl)methyl}-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [ACD/IUPAC Name]
5-{[4-(2-Hydroxyéthyl)-1-pipérazinyl](4-méthylphényl)méthyl}-2-méthyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [French] [ACD/IUPAC Name]
Thiazolo[3,2-b][1,2,4]triazol-6-ol, 5-[[4-(2-hydroxyethyl)-1-piperazinyl](4-methylphenyl)methyl]-2-methyl- [ACD/Index Name]
5-((4-(2-hydroxyethyl)piperazin-1-yl)(p-tolyl)methyl)-2-methylthiazolo[3,2-b][1,2,4]triazol-6-ol
5-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
5-{[4-(2-hydroxyethyl)piperazin-1-yl](4-methylphenyl)methyl}-2-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-ol
851809-31-9 [RN]

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

MLS000101765 [DBID]
SMR000017077 [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: 1.712
    Molar Refractivity: 107.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.91
    ACD/LogD (pH 7.4): 0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.51
    Polar Surface Area: 105 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 58.6±7.0 dyne/cm
    Molar Volume: 273.4±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-015  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  572.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -22.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5364
   Biowin2 (Non-Linear Model)     :   0.0228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8999  (months      )
   Biowin4 (Primary Survey Model) :   2.7447  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1012
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6204
 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):  8.61E-011 Pa (6.46E-013 mm Hg)
  Log Koa (Koawin est  ): 24.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+004 
       Octanol/air (Koa) model:  2.01E+012 
   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 = 286.7407 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.857 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.017E+005
      Log Koc:  5.305 

 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 = 0.285 (BCF = 1.929)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.925E+021  hours   (1.219E+020 days)
    Half-Life from Model Lake : 3.191E+022  hours   (1.33E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       6.18e-012       0.895        1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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