ChemSpider 2D Image | 3-[2-(4-Isopropoxy-phenoxy)-ethylsulfanyl]-5-phenyl-[1,2,4]triazol-4-ylamine | C19H22N4O2S

3-[2-(4-Isopropoxy-phenoxy)-ethylsulfanyl]-5-phenyl-[1,2,4]triazol-4-ylamine

  • Molecular FormulaC19H22N4O2S
  • Average mass370.469 Da
  • Monoisotopic mass370.146332 Da
  • ChemSpider ID2053011

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

3-[2-(4-Isopropoxy-phenoxy)-ethylsulfanyl]-5-phenyl-[1,2,4]triazol-4-ylamine
3-{[2-(4-Isopropoxyphenoxy)ethyl]sulfanyl}-5-phenyl-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-{[2-(4-Isopropoxyphenoxy)ethyl]sulfanyl}-5-phenyl-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-{[2-(4-Isopropoxyphénoxy)éthyl]sulfanyl}-5-phényl-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-[[2-[4-(1-methylethoxy)phenoxy]ethyl]thio]-5-phenyl- [ACD/Index Name]
3-{[2-(4-isopropoxyphenoxy)ethyl]sulfanyl}-5-phenyl-4H-1,2,4-triazol-4-ylamine
3-{[2-(4-isopropoxyphenoxy)ethyl]thio}-5-phenyl-4H-1,2,4-triazol-4-amine
3-{2-[4-(methylethoxy)phenoxy]ethylthio}-5-phenyl-1,2,4-triazole-4-ylamine
3-phenyl-5-({2-[4-(propan-2-yloxy)phenoxy]ethyl}sulfanyl)-4H-1,2,4-triazol-4-amine
3-phenyl-5-[2-(4-propan-2-yloxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3724/0157831 [DBID]
AR-422/41754035 [DBID]
BAS 06705106 [DBID]
ZINC04454469 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 594.7±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.5±31.8 °C
    Index of Refraction: 1.626
    Molar Refractivity: 104.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 797.30
    ACD/KOC (pH 5.5): 4154.97
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 797.39
    ACD/KOC (pH 7.4): 4155.45
    Polar Surface Area: 100 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 295.6±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-011  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  1.971
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -12.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9631
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1234
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2784
 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):  1.05E-006 Pa (7.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  1.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7631 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.131E+006
      Log Koc:  6.053 

 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 = 2.341 (BCF = 219.5)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.054E+011  hours   (1.689E+010 days)
    Half-Life from Model Lake : 4.422E+012  hours   (1.843E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       3.36e-006       3.84         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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