ChemSpider 2D Image | 2-[(4-Ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide | C14H18N4O2S

2-[(4-Ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC14H18N4O2S
  • Average mass306.383 Da
  • Monoisotopic mass306.115051 Da
  • ChemSpider ID755032

More details:

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

2-[(4-Ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(4-Éthyl-5-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-methoxyphenyl)- [ACD/Index Name]
2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(methyloxy)phenyl]acetamide
2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-methoxyphenyl)acetamide

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

AG-690/40700501 [DBID]
BAS 02789870 [DBID]
ZINC00421170 [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: 1.617
Molar Refractivity: 84.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.63
ACD/KOC (pH 5.5): 314.18
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.64
ACD/KOC (pH 7.4): 314.34
Polar Surface Area: 94 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 241.6±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-010  (Modified Grain method)
    Subcooled liquid VP: 7.2E-008 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):  118.9
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  380.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -12.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9984
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2965
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4144
 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):  9.6E-006 Pa (7.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8799 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6037
      Log Koc:  3.781 

 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 = 1.082 (BCF = 12.08)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+011  hours   (6.188E+009 days)
    Half-Life from Model Lake :  1.62E+012  hours   (6.751E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       1.06e-006       13.6         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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