ChemSpider 2D Image | N-Cyclohexyl-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C17H24N4O2S

N-Cyclohexyl-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID5000665

More details:

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

Acetamide, N-cyclohexyl-2-[[5-(2-furanyl)-4-(1-methylethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-Cyclohexyl-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
879058-63-6 [RN]
N-Cyclohexyl-2-(5-furan-2-yl-4-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-cyclohexyl-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-cyclohexyl-2-{[5-(furan-2-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

ASN 14592464 [DBID]
ZINC04736105 [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: 1.654
    Molar Refractivity: 96.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.07
    ACD/KOC (pH 5.5): 947.33
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.07
    ACD/KOC (pH 7.4): 947.36
    Polar Surface Area: 98 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 262.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-011  (Modified Grain method)
    Subcooled liquid VP: 7.83E-009 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):  4.284
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  488.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.432E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -11.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7918
   Biowin2 (Non-Linear Model)     :   0.6796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0626
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8777
 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):  1.04E-006 Pa (7.83E-009 mm Hg)
  Log Koa (Koawin est  ): 15.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7955 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.526E+005
      Log Koc:  5.184 

 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 = 2.158 (BCF = 143.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+010  hours   (5.853E+008 days)
    Half-Life from Model Lake : 1.533E+011  hours   (6.385E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       9.54e-005       2.5          1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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