ChemSpider 2D Image | 1,1,1-Trifluoro-4-{[2-(1H-indol-3-yl)ethyl]amino}-2-butanol | C14H17F3N2O

1,1,1-Trifluoro-4-{[2-(1H-indol-3-yl)ethyl]amino}-2-butanol

  • Molecular FormulaC14H17F3N2O
  • Average mass286.293 Da
  • Monoisotopic mass286.129303 Da
  • ChemSpider ID3015107

More details:

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

1,1,1-Trifluor-4-{[2-(1H-indol-3-yl)ethyl]amino}-2-butanol [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-4-{[2-(1H-indol-3-yl)ethyl]amino}-2-butanol [ACD/IUPAC Name]
1,1,1-Trifluoro-4-{[2-(1H-indol-3-yl)éthyl]amino}-2-butanol [French] [ACD/IUPAC Name]
2-Butanol, 1,1,1-trifluoro-4-[[2-(1H-indol-3-yl)ethyl]amino]- [ACD/Index Name]
1,1,1-TRIFLUORO-4-((2-(1H-INDOL-3-YL)ETHYL)AMINO)-2-BUTANOL
1,1,1-trifluoro-4-{[2-(1H-indol-3-yl)ethyl]amino}butan-2-ol
692738-24-2 [RN]
MFCD03102761 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 455.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 229.0±28.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 72.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): -0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.57
    Polar Surface Area: 48 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 223.8±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-008  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  2500
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-013  atm-m3/mole
   Group Method:   1.86E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.349E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -11.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1631  (months      )
   Biowin4 (Primary Survey Model) :   3.2645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1899
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4593
 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):  6.72E-005 Pa (5.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.6629 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7899
      Log Koc:  3.898 

 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 = 0.254 (BCF = 1.793)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.326E+010  hours   (2.219E+009 days)
    Half-Life from Model Lake :  5.81E+011  hours   (2.421E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       3.7e-007        1.14         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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