ChemSpider 2D Image | N-Cyclopropyl-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C13H15N5OS

N-Cyclopropyl-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC13H15N5OS
  • Average mass289.356 Da
  • Monoisotopic mass289.099731 Da
  • ChemSpider ID4971365

More details:

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

Acetamide, N-cyclopropyl-2-[[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-Cyclopropyl-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-Cyclopropyl-2-{[4-méthyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
899024-32-9 [RN]
MFCD06176590
N-Cyclopropyl-2-(4-methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-cyclopropyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-cyclopropyl-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
N-cyclopropyl-2-{[4-methyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

ZINC06731331 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.740
    Molar Refractivity: 79.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.07
    ACD/KOC (pH 5.5): 77.69
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.07
    ACD/KOC (pH 7.4): 77.69
    Polar Surface Area: 98 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 196.9±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-010  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  3107
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7101e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.661E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -14.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6654
   Biowin2 (Non-Linear Model)     :   0.4883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0790
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2734
 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):  5.55E-006 Pa (4.16E-008 mm Hg)
  Log Koa (Koawin est  ): 15.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  1.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1399 E-12 cm3/molecule-sec
      Half-Life =     0.881 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.471E+004
      Log Koc:  4.168 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.032E+013  hours   (1.68E+012 days)
    Half-Life from Model Lake : 4.399E+014  hours   (1.833E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.99e-009       21.1         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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