ChemSpider 2D Image | 5-Cyclohexyl-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | C10H17N3S

5-Cyclohexyl-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC10H17N3S
  • Average mass211.327 Da
  • Monoisotopic mass211.114319 Da
  • ChemSpider ID755978

More details:






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

3H-1,2,4-Triazole-3-thione, 5-cyclohexyl-4-ethyl-2,4-dihydro- [ACD/Index Name]
5-Cyclohexyl-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-Cyclohexyl-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Cyclohexyl-4-éthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
[482650-81-7]
3-cyclohexyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
3-cyclohexyl-4-ethyl-1H-1,2,4-triazole-5-thione
3H-1,2,4-Triazole-3-thione, 5-cyclohexyl-4-ethyl-2,4-dihydro- (9CI)
482650-81-7 [RN]
5-cyclohexyl-4-ethyl-1,2,4-triazole-3-thiol
More...

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

BAS 02138059 [DBID]
MFCD02228514 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 365.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.9±23.2 °C
Index of Refraction: 1.660
Molar Refractivity: 60.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 23.27
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.02
Polar Surface Area: 70 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 164.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-007  (Modified Grain method)
    Subcooled liquid VP: 7.98E-006 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):  8.669
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -4.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8571
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.2338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3460
 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):  0.00106 Pa (7.98E-006 mm Hg)
  Log Koa (Koawin est  ): 8.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  5.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0924 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.0041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5288 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  802.1
      Log Koc:  2.904 

 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 = 2.586 (BCF = 385.5)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      393.7  hours   (16.4 days)
    Half-Life from Model Lake :       4417  hours   (184 days)

 Removal In Wastewater Treatment:
    Total removal:              43.70  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.21  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0716          1.73         1000       
   Water     16.1            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  7.11            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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