ChemSpider 2D Image | 3-(2-Amino-1-hydroxyethyl)-1H-indol-5-ol | C10H12N2O2

3-(2-Amino-1-hydroxyethyl)-1H-indol-5-ol

  • Molecular FormulaC10H12N2O2
  • Average mass192.214 Da
  • Monoisotopic mass192.089874 Da
  • ChemSpider ID149025

More details:

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

1H-Indole-3-methanol, α-(aminomethyl)-5-hydroxy- [ACD/Index Name]
3-(2-Amino-1-hydroxyethyl)-1H-indol-5-ol [ACD/IUPAC Name]
3-(2-Amino-1-hydroxyethyl)-1H-indol-5-ol [German] [ACD/IUPAC Name]
3-(2-Amino-1-hydroxyéthyl)-1H-indol-5-ol [French] [ACD/IUPAC Name]
40979-78-0 [RN]
β-Hydroxy-5-hydroxytryptamine
β-Hydroxyserotonin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 263.7±28.7 °C
Index of Refraction: 1.750
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 82.3±3.0 dyne/cm
Molar Volume: 135.1±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  1e+006
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.097E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -16.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0844
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0152  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4715
   Biowin6 (MITI Non-Linear Model):   0.3446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9042
 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):  4.59E-005 Pa (3.44E-007 mm Hg)
  Log Koa (Koawin est  ): 16.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0654 
       Octanol/air (Koa) model:  4.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.3157 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  357.2
      Log Koc:  2.553 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+015  hours   (6.658E+013 days)
    Half-Life from Model Lake : 1.743E+016  hours   (7.263E+014 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       4.64e-011       1.07         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement