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ChemSpider 2D Image | 3-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-piperidine | C9H16N4S

3-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-piperidine

  • Molecular FormulaC9H16N4S
  • Average mass212.315 Da
  • Monoisotopic mass212.109573 Da
  • ChemSpider ID2482703

More details:






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

3-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-piperidine
3-[4-Methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin [German] [ACD/IUPAC Name]
3-[4-Methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine [ACD/IUPAC Name]
3-[4-Méthyl-5-(méthylsulfanyl)-4H-1,2,4-triazol-3-yl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 3-[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
846603-56-3 [RN]
MFCD06753483

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

ASN 09889648 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 400.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.8±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 59.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 68 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 158.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000256 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):  2.446e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.964e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.741E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.8430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2928
 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):  0.0341 Pa (0.000256 mm Hg)
  Log Koa (Koawin est  ): 9.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-005 
       Octanol/air (Koa) model:  0.000618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00316 
       Mackay model           :  0.00698 
       Octanol/air (Koa) model:  0.0471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4260 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.01E+004
      Log Koc:  4.004 

 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 = 0.379 (BCF = 2.394)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.496E+006  hours   (1.457E+005 days)
    Half-Life from Model Lake : 3.814E+007  hours   (1.589E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00285         2.81         1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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