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Search term: MF = 'C_{19}H_{26}N_{4}OS'
ChemSpider 2D Image | 2-[(5-Benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethyl-1-piperidinyl)ethanone | C19H26N4OS

2-[(5-Benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethyl-1-piperidinyl)ethanone

  • Molecular FormulaC19H26N4OS
  • Average mass358.501 Da
  • Monoisotopic mass358.182739 Da
  • ChemSpider ID3265010

More details:

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

2-[(5-Benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethyl-1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-[(5-Benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethyl-1-piperidinyl)ethanone [ACD/IUPAC Name]
2-[(5-Benzyl-4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-diméthyl-1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,6-dimethyl-1-piperidinyl)-2-[[4-methyl-5-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-{[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,6-dimethylpiperidine
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
626204-45-3 [RN]
AC1N2MH4
AGN-PC-0JZ9IB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41734596 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 548.17
    ACD/KOC (pH 5.5): 3177.31
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 548.42
    ACD/KOC (pH 7.4): 3178.75
    Polar Surface Area: 76 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 293.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-010  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  1.87
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9698
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1077
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6064
 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):  6.71E-006 Pa (5.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  610 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6195 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.452E+005
      Log Koc:  5.976 

 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 = 2.428 (BCF = 267.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.81E+009  hours   (4.088E+008 days)
    Half-Life from Model Lake :  1.07E+011  hours   (4.459E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       2.04e-005       5.07         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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