ChemSpider 2D Image | 5-Ethyl-4-[(3-methoxy-4-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]methoxy}benzyl)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione | C21H24N8O2S

5-Ethyl-4-[(3-methoxy-4-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]methoxy}benzyl)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC21H24N8O2S
  • Average mass452.533 Da
  • Monoisotopic mass452.174286 Da
  • ChemSpider ID3913609

More details:






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

3H-1,2,4-Triazole-3-thione, 5-ethyl-2,4-dihydro-4-[[[3-methoxy-4-[[1-(4-methylphenyl)-1H-tetrazol-5-yl]methoxy]phenyl]methyl]amino]- [ACD/Index Name]
5-Ethyl-4-[(3-methoxy-4-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]methoxy}benzyl)amino]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-Ethyl-4-[(3-methoxy-4-{[1-(4-methylphenyl)-1H-tetrazol-5-yl]methoxy}benzyl)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Éthyl-4-[(3-méthoxy-4-{[1-(4-méthylphényl)-1H-tétrazol-5-yl]méthoxy}benzyl)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.1±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 124.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.28
ACD/KOC (pH 5.5): 380.62
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.29
ACD/KOC (pH 7.4): 367.33
Polar Surface Area: 134 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 325.2±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-016  (Modified Grain method)
    Subcooled liquid VP: 4.29E-013 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):  3.715
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.059E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -17.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8506
   Biowin2 (Non-Linear Model)     :   0.8397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0080  (months      )
   Biowin4 (Primary Survey Model) :   3.2805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5788
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  5.72E-011 Pa (4.29E-013 mm Hg)
  Log Koa (Koawin est  ): 20.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E+004 
       Octanol/air (Koa) model:  1.24E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.2872 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.883E+006
      Log Koc:  6.275 

 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 = 1.633 (BCF = 42.93)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+016  hours   (1.004E+015 days)
    Half-Life from Model Lake : 2.628E+017  hours   (1.095E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       1.22e-006       1.33         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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