ChemSpider 2D Image | Ethyl 4-[(6-hydroxy-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(4-isopropylphenyl)methyl]-1-piperazinecarboxylate | C22H29N5O3S

Ethyl 4-[(6-hydroxy-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(4-isopropylphenyl)methyl]-1-piperazinecarboxylate

  • Molecular FormulaC22H29N5O3S
  • Average mass443.562 Da
  • Monoisotopic mass443.199097 Da
  • ChemSpider ID3495718

More details:

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

1-Piperazinecarboxylic acid, 4-[(6-hydroxy-2-methylthiazolo[3,2-b][1,2,4]triazol-5-yl)[4-(1-methylethyl)phenyl]methyl]-, ethyl ester [ACD/Index Name]
4-[(6-Hydroxy-2-méthyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(4-isopropylphényl)méthyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(6-hydroxy-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(4-isopropylphenyl)methyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(6-hydroxy-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(4-isopropylphenyl)methyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
851810-13-4 [RN]
ethyl 4-((6-hydroxy-2-methylthiazolo[3,2-b][1,2,4]triazol-5-yl)(4-isopropylphenyl)methyl)piperazine-1-carboxylate
ethyl 4-({6-hydroxy-2-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}[4-(propan-2-yl)phenyl]methyl)piperazine-1-carboxylate
ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate

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

MLS000101780 [DBID]
SMR000017083 [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: 1.670
    Molar Refractivity: 121.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 27.49
    ACD/KOC (pH 5.5): 251.72
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 9.01
    ACD/KOC (pH 7.4): 82.49
    Polar Surface Area: 111 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 326.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.265
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -20.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6358
   Biowin2 (Non-Linear Model)     :   0.0801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8241  (months      )
   Biowin4 (Primary Survey Model) :   3.0160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4872
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6526
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 25.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  4E+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 = 210.6903 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   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    :  7.792E+006
      Log Koc:  6.892 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.015 (BCF = 1034)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+019  hours   (5.179E+017 days)
    Half-Life from Model Lake : 1.356E+020  hours   (5.65E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       5.67e-011       1.22         1000       
   Water     6.8             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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