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

1-(3,5-Dimethyl-1-piperidinyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone

  • Molecular FormulaC19H26N4OS
  • Average mass358.501 Da
  • Monoisotopic mass358.182739 Da
  • ChemSpider ID2708166

More details:

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

1-(3,5-Dimethyl-1-piperidinyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-1-piperidinyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(3,5-Diméthyl-1-pipéridinyl)-2-[(4-éthyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(3,5-dimethyl-1-piperidinyl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
1-(3,5-Dimethyl-piperidin-1-yl)-2-(4-ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
1-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3,5-dimethylpiperidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.9±30.7 °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: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.55
ACD/KOC (pH 5.5): 4493.74
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.60
ACD/KOC (pH 7.4): 4494.02
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):  503.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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 :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.398E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9151
   Biowin2 (Non-Linear Model)     :   0.9175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0026
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4586
 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):  2.96E-006 Pa (2.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0905 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.7E+005
      Log Koc:  5.987 

 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:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.594E+009  hours   (3.581E+008 days)
    Half-Life from Model Lake : 9.375E+010  hours   (3.906E+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       5.33e-005       6.1          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

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