ChemSpider 2D Image | 2-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1H-indol-3-yl]ethanol | C13H14N4O

2-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1H-indol-3-yl]ethanol

  • Molecular FormulaC13H14N4O
  • Average mass242.277 Da
  • Monoisotopic mass242.116760 Da
  • ChemSpider ID9966025

More details:

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

160194-39-8 [RN]
1H-Indole-3-ethanol, 5-(1H-1,2,4-triazol-1-ylmethyl)- [ACD/Index Name]
2-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1H-indol-3-yl]ethanol [ACD/IUPAC Name]
2-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1H-indol-3-yl]ethanol [German] [ACD/IUPAC Name]
2-[5-(1H-1,2,4-Triazol-1-ylméthyl)-1H-indol-3-yl]éthanol [French] [ACD/IUPAC Name]
2-{5-[(1H-1,2,4-Triazol-1-yl)methyl]-1H-indol-3-yl}ethanol [ACD/IUPAC Name]
7033025 [Beilstein]
T56 BMJ D2Q G1- AT5NN DNJ [WLN]
1426958-38-4 [RN]
2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GUF1804OA0 [DBID]
UNII:GUF1804OA0 [DBID]
UNII-GUF1804OA0 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 545.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 283.7±32.9 °C
    Index of Refraction: 1.697
    Molar Refractivity: 68.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.62
    ACD/KOC (pH 5.5): 119.59
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.64
    ACD/KOC (pH 7.4): 120.01
    Polar Surface Area: 67 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 178.6±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  2834
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8630.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8456
   Biowin2 (Non-Linear Model)     :   0.7796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1398
   Biowin6 (MITI Non-Linear Model):   0.0715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2931
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  3.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3437 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6570
      Log Koc:  3.818 

 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 = -0.481 (BCF = 0.3306)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.928E+010  hours   (1.637E+009 days)
    Half-Life from Model Lake : 4.285E+011  hours   (1.786E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.69e-005       1.24         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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