ChemSpider 2D Image | 4H-1,2,4-Triazole-3-thiol, 5-(3,5-dimethoxyphenyl)-4-ethyl- | C12H15N3O2S

4H-1,2,4-Triazole-3-thiol, 5-(3,5-dimethoxyphenyl)-4-ethyl-

  • Molecular FormulaC12H15N3O2S
  • Average mass265.331 Da
  • Monoisotopic mass265.088501 Da
  • ChemSpider ID636425

More details:






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

3H-1,2,4-Triazole-3-thione, 5-(3,5-dimethoxyphenyl)-4-ethyl-2,4-dihydro- [ACD/Index Name]
4H-1,2,4-Triazole-3-thiol, 5-(3,5-dimethoxyphenyl)-4-ethyl-
5-(3,5-Dimethoxyphenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(3,5-Dimethoxyphenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(3,5-Diméthoxyphényl)-4-éthyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3-(3,5-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
447431-84-7 [RN]
4H-1,2,4-Triazole-3-thiol, 1-ethyl-5-(3,5-dimethoxyphenyl)-
5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole-3-thiol
5-(3,5-Dimethoxy-phenyl)-4-ethyl-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2576/0109910 [DBID]
AJ-292/40706420 [DBID]
ZINC00139532 [DBID]
ZINC01302643 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 381.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.7±30.7 °C
Index of Refraction: 1.612
Molar Refractivity: 72.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.57
ACD/KOC (pH 5.5): 133.88
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.37
ACD/KOC (pH 7.4): 109.36
Polar Surface Area: 78 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 208.1±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-007 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):  25.39
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.686E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0952
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8246  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5152
   Biowin6 (MITI Non-Linear Model):   0.3198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1252
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 11.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  0.0568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.5127 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.683 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  406.4
      Log Koc:  2.609 

 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 = 1.900 (BCF = 79.42)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.755E+006  hours   (1.564E+005 days)
    Half-Life from Model Lake : 4.096E+007  hours   (1.707E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00681         0.756        1000       
   Water     13.1            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.716           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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