ChemSpider 2D Image | 4-(2-ethylphenyl)-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol | C14H18N4OS

4-(2-ethylphenyl)-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC14H18N4OS
  • Average mass290.384 Da
  • Monoisotopic mass290.120117 Da
  • ChemSpider ID4143959

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(2-ethylphenyl)-2,4-dihydro-5-(4-morpholinyl)- [ACD/Index Name]
4-(2-Ethylphenyl)-2,4-dihydro-5-(4-morpholinyl)-3H-1,2,4-triazole-3-thione
4-(2-Ethylphenyl)-5-(4-morpholinyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(2-Ethylphenyl)-5-(4-morpholinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2-Éthylphényl)-5-(4-morpholinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(2-ethylphenyl)-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol
847783-75-9 [RN]
4-(2-ethylphenyl)-5-(morpholin-4-yl)-4H-1,2,4-triazole-3-thiol
MFCD07311128 [MDL number]

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

ZINC03888825 [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: 405.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.1±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 82.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 115.33
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 26.72
Polar Surface Area: 72 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 217.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-010  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  8.665
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.2183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0522
 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):  5.4E-006 Pa (4.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  4.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.4703 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.083 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.7
      Log Koc:  2.201 

 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 = 2.192 (BCF = 155.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+008  hours   (5.269E+006 days)
    Half-Life from Model Lake : 1.379E+009  hours   (5.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0017          0.669        1000       
   Water     11.6            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement