ChemSpider 2D Image | 2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamide | C19H22N4O2S

2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamide

  • Molecular FormulaC19H22N4O2S
  • Average mass370.469 Da
  • Monoisotopic mass370.146332 Da
  • ChemSpider ID931992

More details:

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

2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamide [ACD/IUPAC Name]
2-{[5-(1-Benzofuran-2-yl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(2-benzofuranyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-N-cyclohexyl- [ACD/Index Name]
2-(5-Benzofuran-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclohexyl-acetamide

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

BAS 08861294 [DBID]
MLS000529324 [DBID]
SMR000121799 [DBID]
ZINC00813863 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.70
ACD/KOC (pH 5.5): 1710.31
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.71
ACD/KOC (pH 7.4): 1710.38
Polar Surface Area: 98 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 266.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  1.862
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.037E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -12.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7813
   Biowin2 (Non-Linear Model)     :   0.6081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0614
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8231
 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):  4.11E-008 Pa (3.08E-010 mm Hg)
  Log Koa (Koawin est  ): 16.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.1 
       Octanol/air (Koa) model:  1.33E+004 
   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 =  95.0978 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 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    :  5.557E+005
      Log Koc:  5.745 

 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 = 2.364 (BCF = 231)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.615E+011  hours   (1.089E+010 days)
    Half-Life from Model Lake : 2.852E+012  hours   (1.188E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00015         2.7          1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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