ChemSpider 2D Image | 5-[(4-Ethyl-1-piperazinyl)(4-nitrophenyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol | C18H22N6O3S

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

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID3456401

More details:






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

5-[(4-Ethyl-1-piperazinyl)(4-nitrophenyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [ACD/IUPAC Name]
5-[(4-Ethyl-1-piperazinyl)(4-nitrophenyl)methyl]-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [German] [ACD/IUPAC Name]
5-[(4-Éthyl-1-pipérazinyl)(4-nitrophényl)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-ethyl-1-piperazinyl)(4-nitrophenyl)methyl]-2-methyl- [ACD/Index Name]
5-((4-ethylpiperazin-1-yl)(4-nitrophenyl)methyl)-2-methylthiazolo[3,2-b][1,2,4]triazol-6-ol
5-[(4-ethylpiperazin-1-yl)-(4-nitrophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
851969-17-0 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.742
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.73
    Polar Surface Area: 131 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 66.4±7.0 dyne/cm
    Molar Volume: 265.4±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) =  2.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.52E-014  (Modified Grain method)
        Subcooled liquid VP: 2.11E-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):  44.37
           log Kow used: 2.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25881 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 :   3.85E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.975E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.86  (KowWin est)
      Log Kaw used:  -20.803  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.663
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0109
       Biowin2 (Non-Linear Model)     :   0.0003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6121  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5538  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5849
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.7010
     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):  2.81E-009 Pa (2.11E-011 mm Hg)
      Log Koa (Koawin est  ): 23.663
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.07E+003 
           Octanol/air (Koa) model:  1.13E+011 
       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 = 275.0659 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.997 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    :  2.574E+006
          Log Koc:  6.411 
    
     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 = 1.502 (BCF = 31.73)
           log Kow used: 2.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.85E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.051E+019  hours   (1.271E+018 days)
        Half-Life from Model Lake : 3.328E+020  hours   (1.387E+019 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.66  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.55  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       6.19e-012       0.933        1000       
       Water     7.9             4.32e+003    1000       
       Soil      91.9            8.64e+003    1000       
       Sediment  0.157           3.89e+004    0          
         Persistence Time: 6.04e+003 hr
    
    
    
    
                        

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