ChemSpider 2D Image | 2-[(5-Cyclopentyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-furylmethyl)acetamide | C16H22N4O2S

2-[(5-Cyclopentyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-furylmethyl)acetamide

  • Molecular FormulaC16H22N4O2S
  • Average mass334.436 Da
  • Monoisotopic mass334.146332 Da
  • ChemSpider ID4971660

More details:

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

2-[(5-Cyclopentyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Cyclopentyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
2-[(5-Cyclopentyl-4-éthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-cyclopentyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-furanylmethyl)- [ACD/Index Name]
2-(5-cyclopentyl-4-ethyl(1,2,4-triazol-3-ylthio))-N-(2-furylmethyl)acetamide
2-(5-Cyclopentyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
2-[(5-cyclopentyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
2-[(5-cyclopentyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-furylmethyl)acetamide
MFCD06110823

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

ZINC06731738 [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: 1.664
    Molar Refractivity: 91.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.68
    ACD/KOC (pH 5.5): 626.11
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.70
    ACD/KOC (pH 7.4): 626.35
    Polar Surface Area: 98 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 247.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  11.82
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  598.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.158E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.8217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0188
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6144
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1268 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.822E+005
      Log Koc:  5.683 

 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 = 1.836 (BCF = 68.57)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.091E+010  hours   (8.713E+008 days)
    Half-Life from Model Lake : 2.281E+011  hours   (9.506E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.96e-005       2.1          1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement