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ChemSpider 2D Image | 3-ethyl-5-(ethylthio)-4H-1,2,4-triazol-4-amine | C6H12N4S

3-ethyl-5-(ethylthio)-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC6H12N4S
  • Average mass172.251 Da
  • Monoisotopic mass172.078262 Da
  • ChemSpider ID5511706

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

3-ethyl-5-(ethylsulfanyl)-1,2,4-triazol-4-amine
3-Ethyl-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-Ethyl-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-Éthyl-5-(éthylsulfanyl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
3-ethyl-5-(ethylthio)-4H-1,2,4-triazol-4-amine
449745-90-8 [RN]
4H-1,2,4-Triazol-4-amine, 3-ethyl-5-(ethylthio)- [ACD/Index Name]
3-Ethyl-5-ethylsulfanyl-[1,2,4]triazol-4-ylamine
3-ethyl-5-ethylsulfanyl-1,2,4-triazol-4-amine
4H-1,2,4-triazol-4-amine, 3-ethyl-5-(ethylthio)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04294077 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 362.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.7±23.2 °C
    Index of Refraction: 1.642
    Molar Refractivity: 47.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 47.80
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.56
    ACD/KOC (pH 7.4): 47.91
    Polar Surface Area: 82 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 130.3±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000208  (Modified Grain method)
    Subcooled liquid VP: 0.0014 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):  8511
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3162e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.539E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -8.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7202
   Biowin2 (Non-Linear Model)     :   0.7577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1942
   Biowin6 (MITI Non-Linear Model):   0.1088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5811
 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):  0.187 Pa (0.0014 mm Hg)
  Log Koa (Koawin est  ): 9.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  0.000498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.0383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6538 E-12 cm3/molecule-sec
      Half-Life =     1.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2735
      Log Koc:  3.437 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.512E+006  hours   (2.713E+005 days)
    Half-Life from Model Lake : 7.104E+007  hours   (2.96E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00153         29.7         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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