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Search term: MF = 'C_{8}H_{15}N_{3}S'
ChemSpider 2D Image | 4-Ethyl-5-isobutyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C8H15N3S

4-Ethyl-5-isobutyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC8H15N3S
  • Average mass185.290 Da
  • Monoisotopic mass185.098663 Da
  • ChemSpider ID2493789

More details:

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

3H-1,2,4-Triazole-3-thione, 4-ethyl-2,4-dihydro-5-(2-methylpropyl)- [ACD/Index Name]
4-Ethyl-5-isobutyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Ethyl-5-isobutyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Éthyl-5-isobutyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
443918-14-7 [RN]
4-ethyl-3-(2-methylpropyl)-1,2,4-triazoline-5-thione
4-ethyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
4-ethyl-3-isobutyl-1H-1,2,4-triazole-5-thione
4-ethyl-5-(2-methylpropyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-ethyl-5-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
More...

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

EU-0046236 [DBID]
MLS000042976 [DBID]
SMR000019403 [DBID]
ZINC00198332 [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: 228.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.5±3.0 kJ/mol
    Flash Point: 92.2±22.6 °C
    Index of Refraction: 1.590
    Molar Refractivity: 53.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.78
    ACD/KOC (pH 5.5): 136.94
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.69
    ACD/KOC (pH 7.4): 135.08
    Polar Surface Area: 60 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 35.5±7.0 dyne/cm
    Molar Volume: 159.1±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-006  (Modified Grain method)
    Subcooled liquid VP: 5.69E-005 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):  65.05
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -3.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8695
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.2460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0844
 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):  0.00759 Pa (5.69E-005 mm Hg)
  Log Koa (Koawin est  ): 7.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  5.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  0.000432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9873 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.5
      Log Koc:  2.278 

 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 = 1.916 (BCF = 82.47)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        287  hours   (11.96 days)
    Half-Life from Model Lake :       3245  hours   (135.2 days)

 Removal In Wastewater Treatment:
    Total removal:              11.08  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.77  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0827          1.81         1000       
   Water     18.2            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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