ChemSpider 2D Image | 2-{[5-(4-Acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxybenzyl)acetamide | C21H23N5O3S

2-{[5-(4-Acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID1636531

More details:

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

2-{[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methoxyphenyl)methyl]acetamide
2-{[5-(4-Acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(4-Acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-{[5-(4-Acétamidophényl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
2-{[5-(4-acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methoxyphenyl)methyl]acetamide
Acetamide, 2-[[5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-({5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxybenzyl)acetamide
2-({5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(4-methoxybenzyl)acetamide
2-[5-(4-Acetylamino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-methoxy-benzyl)-acetamide

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

MLS000089203 [DBID]
SMR000072939 [DBID]
ZINC02835475 [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: 1.641
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.50
ACD/KOC (pH 5.5): 509.60
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.51
ACD/KOC (pH 7.4): 509.63
Polar Surface Area: 123 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 327.5±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-016  (Modified Grain method)
    Subcooled liquid VP: 3.2E-013 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):  37.07
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.987E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -17.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0972
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0923  (months      )
   Biowin4 (Primary Survey Model) :   3.7218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0446
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1052
 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):  4.27E-011 Pa (3.2E-013 mm Hg)
  Log Koa (Koawin est  ): 19.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E+004 
       Octanol/air (Koa) model:  3.27E+006 
   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 =  51.0300 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.515 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    :  1.392E+005
      Log Koc:  5.144 

 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 = 0.885 (BCF = 7.677)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.724E+015  hours   (2.385E+014 days)
    Half-Life from Model Lake : 6.244E+016  hours   (2.602E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       9.34e-006       5.03         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement