ChemSpider 2D Image | 3-(2-Aminoethyl)-6-fluoro-1H-indol-5-ol | C10H11FN2O

3-(2-Aminoethyl)-6-fluoro-1H-indol-5-ol

  • Molecular FormulaC10H11FN2O
  • Average mass194.206 Da
  • Monoisotopic mass194.085541 Da
  • ChemSpider ID168458

More details:

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

1H-Indol-5-ol, 3-(2-aminoethyl)-6-fluoro- [ACD/Index Name]
3-(2-Aminoethyl)-6-fluor-1H-indol-5-ol [German] [ACD/IUPAC Name]
3-(2-Aminoethyl)-6-fluoro-1H-indol-5-ol [ACD/IUPAC Name]
3-(2-Aminoéthyl)-6-fluoro-1H-indol-5-ol [French] [ACD/IUPAC Name]
62105-96-8 [RN]
66933-50-4 [RN]
6-Flouoro-5-hydroxytryptamine
6-fluoro-serotonin
6-Fluoroserotonin
Indole, 3-ethanamine-6-fluoro-5-hydroxy-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 399.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 195.5±26.5 °C
Index of Refraction: 1.683
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 141.0±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-006  (Modified Grain method)
    Subcooled liquid VP: 2.55E-005 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):  2.607e+005
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1191e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   2.34E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1694
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2676
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7120
 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):  0.0034 Pa (2.55E-005 mm Hg)
  Log Koa (Koawin est  ): 13.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  3.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0309 
       Mackay model           :  0.0659 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9728 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.181E+004
      Log Koc:  4.072 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.487E+010  hours   (1.453E+009 days)
    Half-Life from Model Lake : 3.804E+011  hours   (1.585E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.14e-007       1.1          1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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