ChemSpider 2D Image | Ethyl 4-[(6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-1-piperazinecarboxylate | C21H27N5O6S

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

  • Molecular FormulaC21H27N5O6S
  • Average mass477.534 Da
  • Monoisotopic mass477.168213 Da
  • ChemSpider ID18400534

More details:

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

1-Piperazinecarboxylic acid, 4-[(6-hydroxythiazolo[3,2-b][1,2,4]triazol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-, ethyl ester [ACD/Index Name]
4-[(6-Hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3,4,5-triméthoxyphényl)méthyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
868220-66-0 [RN]
ethyl 4-((6-hydroxythiazolo[3,2-b][1,2,4]triazol-5-yl)(3,4,5-trimethoxyphenyl)methyl)piperazine-1-carboxylate
ethyl 4-({6-hydroxy-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}(3,4,5-trimethoxyphenyl)methyl)piperazine-1-carboxylate

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: 1.658
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 68.07
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.33
Polar Surface Area: 139 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 329.6±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-015  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  103.6
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2213.9 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 :   9.57E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.765E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -24.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9060
   Biowin2 (Non-Linear Model)     :   0.9351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7244  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0421
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6496
 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):  1.88E-010 Pa (1.41E-012 mm Hg)
  Log Koa (Koawin est  ): 26.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+004 
       Octanol/air (Koa) model:  1.34E+014 
   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 = 373.1938 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.636 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    :  1.61E+006
      Log Koc:  6.207 

 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 = 1.095 (BCF = 12.46)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+023  hours   (5.571E+021 days)
    Half-Life from Model Lake : 1.458E+024  hours   (6.077E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       3.8e-014        0.688        1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.06e+003 hr

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