ChemSpider 2D Image | 5-{[Benzyl(methyl)amino](2-methoxyphenyl)methyl}-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol | C21H22N4O2S

5-{[Benzyl(methyl)amino](2-methoxyphenyl)methyl}-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

  • Molecular FormulaC21H22N4O2S
  • Average mass394.490 Da
  • Monoisotopic mass394.146332 Da
  • ChemSpider ID18403884

More details:

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

5-{[Benzyl(methyl)amino](2-methoxyphenyl)methyl}-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [ACD/IUPAC Name]
5-{[Benzyl(methyl)amino](2-methoxyphenyl)methyl}-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol [German] [ACD/IUPAC Name]
5-{[Benzyl(méthyl)amino](2-méthoxyphényl)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-[(2-methoxyphenyl)[methyl(phenylmethyl)amino]methyl]-2-methyl- [ACD/Index Name]
5-((benzyl(methyl)amino)(2-methoxyphenyl)methyl)-2-methylthiazolo[3,2-b][1,2,4]triazol-6-ol
5-{[benzyl(methyl)amino](2-methoxyphenyl)methyl}-2-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-ol
869342-65-4 [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: 1.666
Molar Refractivity: 112.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 7.58
ACD/KOC (pH 5.5): 51.60
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 7.43
ACD/KOC (pH 7.4): 50.58
Polar Surface Area: 91 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 303.1±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-013  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  2.938
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.949 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 :   1.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.671E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -17.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7850
   Biowin2 (Non-Linear Model)     :   0.6720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0180  (months      )
   Biowin4 (Primary Survey Model) :   3.0437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2361
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1259
 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):  9.39E-009 Pa (7.04E-011 mm Hg)
  Log Koa (Koawin est  ): 22.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  320 
       Octanol/air (Koa) model:  2.79E+009 
   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 = 198.4012 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 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    :  6.733E+006
      Log Koc:  6.828 

 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 = 2.961 (BCF = 913.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.611E+015  hours   (4.004E+014 days)
    Half-Life from Model Lake : 1.048E+017  hours   (4.368E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       1.03e-008       1.29         1000       
   Water     7.02            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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