ChemSpider 2D Image | 2-({[2-(1H-Indol-3-yl)ethyl]amino}methyl)phenol | C17H18N2O

2-({[2-(1H-Indol-3-yl)ethyl]amino}methyl)phenol

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID2005549

More details:






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

2-({[2-(1H-Indol-3-yl)ethyl]amino}methyl)phenol [ACD/IUPAC Name]
2-({[2-(1H-Indol-3-yl)ethyl]amino}methyl)phenol [German] [ACD/IUPAC Name]
2-({[2-(1H-Indol-3-yl)éthyl]amino}méthyl)phénol [French] [ACD/IUPAC Name]
202198-92-3 [RN]
Phenol, 2-[[[2-(1H-indol-3-yl)ethyl]amino]methyl]- [ACD/Index Name]
2-(((2-(1H-Indol-3-yl)ethyl)amino)methyl)phenol
2-([2-(1H-INDOL-3-YL)-ETHYLAMINO]-METHYL)-PHENOL
2-[[2-(1H-indol-3-yl)ethylamino]methyl]phenol
2-{[2-(1H-Indol-3-yl)-ethylamino]-methyl}-phenol
2-{[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-methoxy}benzaldehyde

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

BAS 08318175 [DBID]
MFCD06239403 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 249.1±24.6 °C
Index of Refraction: 1.679
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 13.60
Polar Surface Area: 48 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 219.1±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  2203
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  458.21 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 :   2.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.738E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -12.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9451
   Biowin2 (Non-Linear Model)     :   0.8608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0293
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1321
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 15.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  2.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.2622 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.750 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.064E+005
      Log Koc:  5.609 

 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 = 1.579 (BCF = 37.92)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.884E+011  hours   (1.618E+010 days)
    Half-Life from Model Lake : 4.237E+012  hours   (1.766E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       2.05e-007       0.792        1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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