ChemSpider 2D Image | 4H-1,2,4-triazole-3-thiol, 4-[3-(diethylamino)propyl]-5-[4-[(4-methoxyphenoxy)methyl]phenyl]- | C23H30N4O2S

4H-1,2,4-triazole-3-thiol, 4-[3-(diethylamino)propyl]-5-[4-[(4-methoxyphenoxy)methyl]phenyl]-

  • Molecular FormulaC23H30N4O2S
  • Average mass426.575 Da
  • Monoisotopic mass426.208954 Da
  • ChemSpider ID4052563

More details:

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

3H-1,2,4-Triazole-3-thione, 4-[3-(diethylamino)propyl]-2,4-dihydro-5-[4-[(4-methoxyphenoxy)methyl]phenyl]- [ACD/Index Name]
4-[3-(Diethylamino)propyl]-5-{4-[(4-methoxyphenoxy)methyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[3-(Diethylamino)propyl]-5-{4-[(4-methoxyphenoxy)methyl]phenyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[3-(Diéthylamino)propyl]-5-{4-[(4-méthoxyphénoxy)méthyl]phényl}-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4H-1,2,4-triazole-3-thiol, 4-[3-(diethylamino)propyl]-5-[4-[(4-methoxyphenoxy)methyl]phenyl]-
4-(3-Diethylamino-propyl)-5-[4-(4-methoxy-phenoxymethyl)-phenyl]-4H-[1,2,4]triazole-3-thiol
4-[3-(diethylamino)propyl]-3-[4-[(4-methoxyphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione
4-[3-(diethylamino)propyl]-5-{4-[(4-methoxyphenoxy)methyl]phenyl}-1,2,4-triazole-3-thiol
4-[3-(diethylamino)propyl]-5-{4-[(4-methoxyphenoxy)methyl]phenyl}-4H-1,2,4-triazole-3-thiol
828292-10-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 539.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.9±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 124.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.88
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 1.82
    ACD/KOC (pH 7.4): 10.15
    Polar Surface Area: 81 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 367.1±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-014  (Modified Grain method)
    Subcooled liquid VP: 3.84E-011 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):  0.02502
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -12.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8132
   Biowin2 (Non-Linear Model)     :   0.8717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8312  (months      )
   Biowin4 (Primary Survey Model) :   3.3040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1337
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3302
 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):  5.12E-009 Pa (3.84E-011 mm Hg)
  Log Koa (Koawin est  ): 17.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  586 
       Octanol/air (Koa) model:  1.45E+005 
   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 = 266.4287 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.905 Min
   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    :  2.51E+005
      Log Koc:  5.400 

 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 = 3.738 (BCF = 5471)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.081E+010  hours   (2.117E+009 days)
    Half-Life from Model Lake : 5.543E+011  hours   (2.309E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00234         0.964        1000       
   Water     3.24            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  44.2            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

    Click to predict properties on the Chemicalize site


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