ChemSpider 2D Image | 1-(tert-Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol | C16H24N2O2

1-(tert-Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

  • Molecular FormulaC16H24N2O2
  • Average mass276.374 Da
  • Monoisotopic mass276.183777 Da
  • ChemSpider ID134553

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

1-(tert-Butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(2-methyl-2-propanyl)amino]-2-propanol [ACD/IUPAC Name]
1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(2-methyl-2-propanyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Méthyl-1H-indol-4-yl)oxy]-3-[(2-méthyl-2-propanyl)amino]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((2-methyl-1H-indol-4-yl)oxy)-
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]- [ACD/Index Name]
1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanol
1-[(2-METHYL-1H-INDOL-4-YL)OXY]-3-(TERT-BUTYLAMINO)PROPAN-2-OL
23869-98-9 [RN]
2-debenzoyl rac bopindolol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000540501 [DBID]
San 21009 [DBID]
SMR000125759 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 473.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 240.0±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.52
    Polar Surface Area: 57 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 247.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-009  (Modified Grain method)
    Subcooled liquid VP: 5.86E-008 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):  1295
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3674.7 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-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.852E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9312
   Biowin2 (Non-Linear Model)     :   0.9179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4709
   Biowin6 (MITI Non-Linear Model):   0.1968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1162
 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):  7.81E-006 Pa (5.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  920 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.7422 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.397 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1527
      Log Koc:  3.184 

 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 = 0.563 (BCF = 3.653)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.941E+011  hours   (2.059E+010 days)
    Half-Life from Model Lake :  5.39E+012  hours   (2.246E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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-007       0.88         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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