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Search term: MHXIJOYMFKMBSI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4-(4-Ethoxy-phenyl)-5-m-tolyl-4H-[1,2,4]triazole-3-thiol | C17H17N3OS

4-(4-Ethoxy-phenyl)-5-m-tolyl-4H-[1,2,4]triazole-3-thiol

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID1062292

More details:






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

3H-1,2,4-Triazole-3-thione, 4-(4-ethoxyphenyl)-2,4-dihydro-5-(3-methylphenyl)- [ACD/Index Name]
4-(4-Ethoxyphenyl)-5-(3-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(4-Ethoxyphenyl)-5-(3-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(4-Éthoxyphényl)-5-(3-méthylphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(4-Ethoxy-phenyl)-5-m-tolyl-4H-[1,2,4]triazole-3-thiol
4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole-3-thiol
4-(4-ethoxyphenyl)-5-m-tolyl-4H-[1,2,4]triazole-3-thiol
713506-46-8 [RN]
MFCD03653076 [MDL number]

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

ZINC01077645 [DBID]
ZINC03259281 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.2±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 91.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 87.27
ACD/KOC (pH 5.5): 471.56
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.89
ACD/KOC (pH 7.4): 21.03
Polar Surface Area: 79 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 254.4±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-011  (Modified Grain method)
    Subcooled liquid VP: 9.65E-009 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):  0.08313
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9960
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2646
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7426
 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):  1.29E-006 Pa (9.65E-009 mm Hg)
  Log Koa (Koawin est  ): 12.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  0.505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2949 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4579
      Log Koc:  3.661 

 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 = 3.901 (BCF = 7956)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.308E+004  hours   (3878 days)
    Half-Life from Model Lake : 1.016E+006  hours   (4.232E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0225          1.24         1000       
   Water     4.18            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 2.46e+003 hr




                    

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