ChemSpider 2D Image | 2-[(4-Benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide | C20H22N4O3S

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

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID1101280

More details:

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

2-[(4-Benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(4-Benzyl-5-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(2,5-dimethoxyphenyl)-2-[[5-methyl-4-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(2,5-dimethoxyphenyl)acetamide
N-(2,5-dimethoxyphenyl)-2-[5-methyl-4-benzyl(1,2,4-triazol-3-ylthio)]acetamide

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

MLS000096708 [DBID]
SMR000073958 [DBID]
ZINC01141045 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.20
ACD/KOC (pH 5.5): 1858.82
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.31
ACD/KOC (pH 7.4): 1859.56
Polar Surface Area: 104 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 316.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-013  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  7.796
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.066E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -14.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2146
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0953  (months      )
   Biowin4 (Primary Survey Model) :   3.5689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1455
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4333
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 18.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  2.72E+005 
   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 = 131.5895 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 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    :  9.567E+004
      Log Koc:  4.981 

 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 = 1.647 (BCF = 44.41)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.713E+013  hours   (1.964E+012 days)
    Half-Life from Model Lake : 5.141E+014  hours   (2.142E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       7.48e-007       1.95         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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