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

5-[(R)-(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 ID5452680

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

5-[(R)-(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-[(R)-(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-[(R)-(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-[(R)-(4-ethyl-1-piperazinyl)(4-nitrophenyl)methyl]-2-methyl- [ACD/Index Name]

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

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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