ChemSpider 2D Image | 2-Methyl-3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline | C11H11N5S

2-Methyl-3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

  • Molecular FormulaC11H11N5S
  • Average mass245.303 Da
  • Monoisotopic mass245.073517 Da
  • ChemSpider ID2236488

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

2-Methyl-3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilin [German] [ACD/IUPAC Name]
2-Methyl-3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline [ACD/IUPAC Name]
2-Méthyl-3-(3-méthyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline [French] [ACD/IUPAC Name]
2-Methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenylamine
2-methyl-3-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
792946-08-8 [RN]
Benzenamine, 2-methyl-3-(3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-6-yl)- [ACD/Index Name]
[2-methyl-3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]amine
2-Methyl-2H-pyrazole-3-carboxylic acid
2-methyl-3-(3-methyl(1,2,4-triazolo[3,4-b]1,3,4-thiadiazolin-6-yl))phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13015480 [DBID]
MFCD05811318 [DBID]
ZINC04414578 [DBID]

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: 1.804
Molar Refractivity: 68.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.33
ACD/KOC (pH 5.5): 245.22
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.42
ACD/KOC (pH 7.4): 246.67
Polar Surface Area: 97 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 64.5±7.0 dyne/cm
Molar Volume: 158.7±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-007 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):  620.3
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2133.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.830E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -11.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5064
   Biowin2 (Non-Linear Model)     :   0.2266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0678
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4716
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  6.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2224 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1670
      Log Koc:  3.223 

 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 = 0.749 (BCF = 5.613)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+010  hours   (5.686E+008 days)
    Half-Life from Model Lake : 1.489E+011  hours   (6.203E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.56e-006       1.2          1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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