ChemSpider 2D Image | 2-Amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide | C14H14N6OS2

2-Amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

  • Molecular FormulaC14H14N6OS2
  • Average mass346.431 Da
  • Monoisotopic mass346.067047 Da
  • ChemSpider ID7995359

More details:






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

2-Amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamid [German] [ACD/IUPAC Name]
2-Amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide [ACD/IUPAC Name]
2-Amino-N-(4-méthyl-1,3-thiazol-2-yl)-5-[(4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-amino-N-(4-methyl-2-thiazolyl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
2-amino-5-(4-methyl-4H-1,2,4-triazol-3-ylthio)-N-(4-methylthiazol-2-yl)benzamide
2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
AJB
CHEMBL489514
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL489514/

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: 1.779
Molar Refractivity: 93.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.80
ACD/KOC (pH 5.5): 365.35
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 16.84
ACD/KOC (pH 7.4): 229.59
Polar Surface Area: 152 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 67.5±7.0 dyne/cm
Molar Volume: 223.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 3.42E-010 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):  14.96
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  540.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.022E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -18.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6137
   Biowin2 (Non-Linear Model)     :   0.3661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1696  (months      )
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2666
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9381
 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):  4.56E-008 Pa (3.42E-010 mm Hg)
  Log Koa (Koawin est  ): 21.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.8 
       Octanol/air (Koa) model:  6.21E+008 
   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 =  63.0957 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.225E+004
      Log Koc:  4.509 

 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 = 1.679 (BCF = 47.77)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.157E+016  hours   (3.816E+015 days)
    Half-Life from Model Lake :  9.99E+017  hours   (4.162E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       2.58e-010       4.07         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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