ChemSpider 2D Image | N-[(E)-{1-[2-(4-tert-Butylphenoxy)ethyl]-1H-indol-3-yl}methylene]-4H-1,2,4-triazol-4-amine | C23H25N5O

N-[(E)-{1-[2-(4-tert-Butylphenoxy)ethyl]-1H-indol-3-yl}methylene]-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC23H25N5O
  • Average mass387.478 Da
  • Monoisotopic mass387.205902 Da
  • ChemSpider ID4506752

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1H-indol-3-yl)-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1H-indol-3-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-(1-{2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}-1H-indol-3-yl)-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-[1-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]-1H-indol-3-yl]methylene]- [ACD/Index Name]
N-[(E)-{1-[2-(4-tert-Butylphenoxy)ethyl]-1H-indol-3-yl}methylene]-4H-1,2,4-triazol-4-amine
{1-[2-(4-tert-Butyl-phenoxy)-ethyl]-1H-indol-3-ylmethylene}-[1,2,4]triazol-4-yl-amine
1-[1-[2-(4-TERT-BUTYLPHENOXY)ETHYL]INDOL-3-YL]-N-(1,2,4-TRIAZOL-4-YL)METHANIMINE
N-({1-[2-(4-tert-butylphenoxy)ethyl]-1H-indol-3-yl}methylene)-4H-1,2,4-triazol-4-amine
N-[(E)-{1-[2-(4-tert-butylphenoxy)ethyl]-1H-indol-3-yl}methylidene]-4H-1,2,4-triazol-4-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2099.51
ACD/KOC (pH 5.5): 8299.92
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2107.85
ACD/KOC (pH 7.4): 8332.88
Polar Surface Area: 57 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 333.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  0.3559
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -9.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5111
   Biowin2 (Non-Linear Model)     :   0.1225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0726  (months      )
   Biowin4 (Primary Survey Model) :   3.2124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5235
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.6163 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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    :  2.67E+007
      Log Koc:  7.427 

 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 = 2.917 (BCF = 826.8)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+008  hours   (8.606E+006 days)
    Half-Life from Model Lake : 2.253E+009  hours   (9.388E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00261         1.08         1000       
   Water     7.54            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  11.8            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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