ChemSpider 2D Image | 2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclopentylacetamide | C17H21N5OS

2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclopentylacetamide

  • Molecular FormulaC17H21N5OS
  • Average mass343.447 Da
  • Monoisotopic mass343.146667 Da
  • ChemSpider ID525098

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

2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclopentylacetamid [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclopentylacetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclopentylacétamide [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclopentylacetamide
Acetamide, N-cyclopentyl-2-[[4-(2-propen-1-yl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-([4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl)-N-cyclopentylacetamide
2-(4-Allyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclopentyl-acetamide
2-{[4-allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-N-cyclopentylacetamide
MFCD03036399
N-cyclopentyl-2-(4-prop-2-enyl-5-(3-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2715/0115439 [DBID]
ZINC00032745 [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: 1.673
Molar Refractivity: 97.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.49
ACD/KOC (pH 5.5): 333.21
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.52
ACD/KOC (pH 7.4): 333.70
Polar Surface Area: 98 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 261.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  40.92
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6396
   Biowin2 (Non-Linear Model)     :   0.3068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1718  (months      )
   Biowin4 (Primary Survey Model) :   3.5389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0816
 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):  3.4E-007 Pa (2.55E-009 mm Hg)
  Log Koa (Koawin est  ): 17.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82 
       Octanol/air (Koa) model:  4.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2596 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.783E+005
      Log Koc:  5.251 

 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 = 1.301 (BCF = 20.01)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+013  hours   (7.89E+011 days)
    Half-Life from Model Lake : 2.066E+014  hours   (8.607E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.71e-007       4.18         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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