ChemSpider 2D Image | 4H-1,2,4-triazole-3-thiol, 4-[3-(diethylamino)propyl]-5-[3-[(4-ethoxyphenoxy)methyl]phenyl]- | C24H32N4O2S

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

  • Molecular FormulaC24H32N4O2S
  • Average mass440.602 Da
  • Monoisotopic mass440.224609 Da
  • ChemSpider ID2703449

More details:

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

3H-1,2,4-Triazole-3-thione, 4-[3-(diethylamino)propyl]-5-[3-[(4-ethoxyphenoxy)methyl]phenyl]-2,4-dihydro- [ACD/Index Name]
4-[3-(Diethylamino)propyl]-5-{3-[(4-ethoxyphenoxy)methyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[3-(Diethylamino)propyl]-5-{3-[(4-ethoxyphenoxy)methyl]phenyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[3-(Diéthylamino)propyl]-5-{3-[(4-éthoxyphénoxy)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-[3-[(4-ethoxyphenoxy)methyl]phenyl]-
4-(3-Diethylamino-propyl)-5-[3-(4-ethoxy-phenoxymethyl)-phenyl]-4H-[1,2,4]triazole-3-thiol
4-[3-(diethylamino)propyl]-5-{3-[(4-ethoxyphenoxy)methyl]phenyl}-1,2,4-triazole-3-thiol
4-[3-(diethylamino)propyl]-5-{3-[(4-ethoxyphenoxy)methyl]phenyl}-4H-1,2,4-triazole-3-thiol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.9±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.89
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 13.71
Polar Surface Area: 81 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 383.2±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.007777
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031176 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 :   3.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.892E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -11.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8065
   Biowin2 (Non-Linear Model)     :   0.8478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8002  (months      )
   Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1414
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3042
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 18.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  3.39E+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 = 276.6343 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.839 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    :  4.63E+005
      Log Koc:  5.666 

 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 = 4.116 (BCF = 1.307e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.901E+010  hours   (1.626E+009 days)
    Half-Life from Model Lake : 4.256E+011  hours   (1.773E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00408         0.928        1000       
   Water     2.08            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  55.8            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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