ChemSpider 2D Image | 4-ethyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol | C8H14N4OS

4-ethyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC8H14N4OS
  • Average mass214.288 Da
  • Monoisotopic mass214.088837 Da
  • ChemSpider ID4143960

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-(4-morpholinyl)- [ACD/Index Name]
4-Ethyl-2,4-dihydro-5-(4-morpholinyl)-3H-1,2,4-triazole-3-thione
4-Ethyl-5-(4-morpholinyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Ethyl-5-(4-morpholinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Éthyl-5-(4-morpholinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-ETHYL-5-(MORPHOLIN-4-YL)-4H-1,2,4-TRIAZOLE-3-THIOL
4-ethyl-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol
847783-74-8 [RN]
4-?ethyl-?2,?4-?dihydro-?5-?(4-?morpholinyl)?-3H-?1,?2,?4-?Triazole-?3-?thione
4-ethyl-3-(morpholin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04206928 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 298.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.4±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.66
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.76
Polar Surface Area: 72 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 149.7±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  4445
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.802e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.959E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.3160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.1844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5227
 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):  0.000663 Pa (4.97E-006 mm Hg)
  Log Koa (Koawin est  ): 10.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00453 
       Octanol/air (Koa) model:  0.0237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.6725 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.635 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.51
      Log Koc:  1.267 

 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 = 0.129 (BCF = 1.345)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+008  hours   (1.171E+007 days)
    Half-Life from Model Lake : 3.066E+009  hours   (1.277E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.7e-005        0.921        1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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