ChemSpider 2D Image | 3-[2-(Dibutylamino)ethyl]-1H-indol-4-ol | C18H28N2O

3-[2-(Dibutylamino)ethyl]-1H-indol-4-ol

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID10579818

More details:






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

1H-Indol-4-ol, 3-[2-(dibutylamino)ethyl]- [ACD/Index Name]
3-[2-(Dibutylamino)ethyl]-1H-indol-4-ol [ACD/IUPAC Name]
3-[2-(Dibutylamino)ethyl]-1H-indol-4-ol [German] [ACD/IUPAC Name]
3-[2-(Dibutylamino)éthyl]-1H-indol-4-ol [French] [ACD/IUPAC Name]
63065-89-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 459.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 231.9±25.9 °C
Index of Refraction: 1.581
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.86
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 24.20
Polar Surface Area: 39 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 272.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  95.16
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.057 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 :   3.67E-013  atm-m3/mole
   Group Method:   8.48E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7923
   Biowin2 (Non-Linear Model)     :   0.8657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8852  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1573
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2742
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 15.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.7992 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.266 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.069E+005
      Log Koc:  5.705 

 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 = 1.695 (BCF = 49.59)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.173E+009  hours   (4.886E+007 days)
    Half-Life from Model Lake : 1.279E+010  hours   (5.33E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       7.21e-005       0.842        1000       
   Water     15              360          1000       
   Soil      80.3            720          1000       
   Sediment  4.7             3.24e+003    0          
     Persistence Time: 818 hr




                    

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