ChemSpider 2D Image | N-Mesityl-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C24H23N5OS

N-Mesityl-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC24H23N5OS
  • Average mass429.537 Da
  • Monoisotopic mass429.162323 Da
  • ChemSpider ID976093

More details:

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

Acetamide, 2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N-Mesityl-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-Mesityl-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-Mésityl-2-{[4-phényl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
113518-56-2 [RN]
2-((1-Phenyl-5-(4-pyridinyl)-1H-1,3,4-triazol-2-yl)thio)-N-(2,4,6-trimethylphenyl)acetamide
2-(4-phenyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))-N-(2,4,6-trimethylphenyl)acetamide
2-[(4-PHENYL-5-PYRIDIN-4-YL-1,2,4-TRIAZOL-3-YL)SULFANYL]-N-(2,4,6-TRIMETHYLPHENYL)ACETAMIDE
2-[(4-phenyl-5-pyridin-4-yl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
2-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40697468 [DBID]
BAS 02054390 [DBID]
BRN 5169646 [DBID]
ZINC00897144 [DBID]

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: 1.663
Molar Refractivity: 127.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1129.25
ACD/KOC (pH 5.5): 5329.45
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1130.20
ACD/KOC (pH 7.4): 5333.93
Polar Surface Area: 98 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 343.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-015  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  2.034
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0243 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.948E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -19.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8907
   Biowin2 (Non-Linear Model)     :   0.8165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7790  (months      )
   Biowin4 (Primary Survey Model) :   3.2140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2084
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0116
 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):  3.61E-010 Pa (2.71E-012 mm Hg)
  Log Koa (Koawin est  ): 22.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+003 
       Octanol/air (Koa) model:  1.06E+010 
   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 =  28.1497 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.560 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    :  1.057E+007
      Log Koc:  7.024 

 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 = 1.999 (BCF = 99.81)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.631E+017  hours   (2.763E+016 days)
    Half-Life from Model Lake : 7.234E+018  hours   (3.014E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       5.97e-009       9.12         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.81            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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