ChemSpider 2D Image | 5-[(4-Benzyl-1-piperazinyl)(4-isopropylphenyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol | C26H31N5OS

5-[(4-Benzyl-1-piperazinyl)(4-isopropylphenyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

  • Molecular FormulaC26H31N5OS
  • Average mass461.622 Da
  • Monoisotopic mass461.224945 Da
  • ChemSpider ID2767400

More details:

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

5-[(4-Benzyl-1-piperazinyl)(4-isopropylphenyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [German] [ACD/IUPAC Name]
5-[(4-Benzyl-1-piperazinyl)(4-isopropylphenyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [ACD/IUPAC Name]
5-[(4-Benzyl-1-pipérazinyl)(4-isopropylphényl)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, 2-methyl-5-[[4-(1-methylethyl)phenyl][4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
5-((4-benzylpiperazin-1-yl)(4-isopropylphenyl)methyl)-2-methylthiazolo[3,2-b][1,2,4]triazol-6-ol
5-[(4-benzylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
5-[(4-benzylpiperazin-1-yl)[4-(propan-2-yl)phenyl]methyl]-2-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-ol
851810-14-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 135.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 18.04
    ACD/KOC (pH 5.5): 103.71
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 33.61
    ACD/KOC (pH 7.4): 193.17
    Polar Surface Area: 85 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 359.1±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.14E-012 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):  0.169
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.354 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 :   1.16E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.087E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -19.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4705
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5981  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5132  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6467
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9402
 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):  1.52E-010 Pa (1.14E-012 mm Hg)
  Log Koa (Koawin est  ): 25.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+004 
       Octanol/air (Koa) model:  2.65E+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 = 287.0069 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.832 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    :  2.404E+008
      Log Koc:  8.381 

 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 = 3.700 (BCF = 5010)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+018  hours   (4.518E+016 days)
    Half-Life from Model Lake : 1.183E+019  hours   (4.929E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       1.96e-009       0.894        1000       
   Water     1.6             4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  32.4            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement