ChemSpider 2D Image | 2-(5H-[1,2,4]Triazino[5,6-b]indol-3-ylamino)ethanol | C11H11N5O

2-(5H-[1,2,4]Triazino[5,6-b]indol-3-ylamino)ethanol

  • Molecular FormulaC11H11N5O
  • Average mass229.238 Da
  • Monoisotopic mass229.096359 Da
  • ChemSpider ID4435979

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

2-(5H-[1,2,4]Triazino[5,6-b]indol-3-ylamino)ethanol [ACD/IUPAC Name]
2-(5H-[1,2,4]Triazino[5,6-b]indol-3-ylamino)ethanol [German] [ACD/IUPAC Name]
2-(5H-[1,2,4]Triazino[5,6-b]indol-3-ylamino)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-(5H-1,2,4-triazino[5,6-b]indol-3-ylamino)- [ACD/Index Name]
2-(1,2,4-triazino[5,6-b]indol-3-ylamino)ethan-1-ol
2-(9H-1,3,4,9-Tetraaza-fluoren-2-ylamino)-ethanol
3994-63-6 [RN]
AC1NRQMJ
AGN-PC-0LPFTM
AKOS001262447
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS188668 [DBID]
AIDS-188668 [DBID]
ZINC06697582 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 535.3±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 277.5±31.8 °C
    Index of Refraction: 1.846
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 4.90
    ACD/KOC (pH 5.5): 96.68
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.30
    ACD/KOC (pH 7.4): 144.11
    Polar Surface Area: 87 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 100.7±3.0 dyne/cm
    Molar Volume: 149.1±3.0 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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  225.8
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -12.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5634
   Biowin2 (Non-Linear Model)     :   0.2620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1653
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3613
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 12.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.8449 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2732
      Log Koc:  3.436 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.476E+011  hours   (1.448E+010 days)
    Half-Life from Model Lake : 3.792E+012  hours   (1.58E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.98e-005       1.19         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

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