ChemSpider 2D Image | 1-{[4-Methyl-3-(phenoxymethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-4-piperidinecarboxamide | C17H23N5O2S

1-{[4-Methyl-3-(phenoxymethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-4-piperidinecarboxamide

  • Molecular FormulaC17H23N5O2S
  • Average mass361.462 Da
  • Monoisotopic mass361.157257 Da
  • ChemSpider ID987470

More details:

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

1-{[4-Methyl-3-(phenoxymethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{[4-Methyl-3-(phenoxymethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{[4-Méthyl-3-(phénoxyméthyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]méthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[4,5-dihydro-4-methyl-3-(phenoxymethyl)-5-thioxo-1H-1,2,4-triazol-1-yl]methyl]- [ACD/Index Name]
1-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxamide
1-{[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperidine-4-carboxamide
1-{[4-methyl-3-(phenoxymethyl)-5-thioxo-1,2,4-triazolinyl]methyl}piperidine-4-carboxamide
1-{[4-methyl-3-(phenoxymethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperidine-4-carboxamide
312279-05-3 [RN]
MFCD01304887

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

A1755/0074495 [DBID]
BAS 03710322 [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: 542.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.7±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 99.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.51
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.58
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 36.83
    Polar Surface Area: 106 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 266.2±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  41.99
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  732.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -14.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0505
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0011  (months      )
   Biowin4 (Primary Survey Model) :   3.5311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9237
 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):  5.21E-008 Pa (3.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.5 
       Octanol/air (Koa) model:  8.24E+003 
   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 = 277.0884 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.793 Min
   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    :  5327
      Log Koc:  3.726 

 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 = 1.193 (BCF = 15.59)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.301E+012  hours   (2.209E+011 days)
    Half-Life from Model Lake : 5.783E+013  hours   (2.409E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       4.62e-006       0.926        1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


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