ChemSpider 2D Image | 2-Amino-1-(5-methoxy-1H-indol-3-yl)ethanol | C11H14N2O2

2-Amino-1-(5-methoxy-1H-indol-3-yl)ethanol

  • Molecular FormulaC11H14N2O2
  • Average mass206.241 Da
  • Monoisotopic mass206.105530 Da
  • ChemSpider ID118279

More details:

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

1H-Indole-3-methanol, α-(aminomethyl)-5-methoxy- [ACD/Index Name]
2-Amino-1-(5-methoxy-1H-indol-3-yl)ethanol [ACD/IUPAC Name]
2-Amino-1-(5-methoxy-1H-indol-3-yl)ethanol [German] [ACD/IUPAC Name]
2-Amino-1-(5-méthoxy-1H-indol-3-yl)éthanol [French] [ACD/IUPAC Name]
1h-indole-3-methanol,
2-Amino-1-(5-methoxy-1H-indol-3-yl)-ethanol
83053-23-0 [RN]
A-(aminomethyl)-5-methoxy-
AC1Q56LT
AGN-PC-0JMNON
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 463.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 234.1±27.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): -2.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.45
    Polar Surface Area: 71 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 160.6±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-008  (Modified Grain method)
    Subcooled liquid VP: 7.29E-007 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):  2.993e+005
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2191e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.987E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -13.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0938
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5612
   Biowin6 (MITI Non-Linear Model):   0.4516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9219
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.72E-005 Pa (7.29E-007 mm Hg)
  Log Koa (Koawin est  ): 14.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  30.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.0053 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157
      Log Koc:  2.196 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.909E+012  hours   (1.212E+011 days)
    Half-Life from Model Lake : 3.174E+013  hours   (1.322E+012 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       1.55e-008       1.07         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


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