ChemSpider 2D Image | 2-(5-Benzyloxy-1H-indol-3-yl)-ethanol | C17H17NO2

2-(5-Benzyloxy-1H-indol-3-yl)-ethanol

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID651243

More details:






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

1H-Indole-3-ethanol, 5-(phenylmethoxy)- [ACD/Index Name]
2-(5-(Benzyloxy)-1H-indol-3-yl)ethanol
2-(5-Benzyloxy-1H-indol-3-yl)-ethanol
2-[5-(Benzyloxy)-1H-indol-3-yl]ethanol [ACD/IUPAC Name]
2-[5-(Benzyloxy)-1H-indol-3-yl]ethanol [German] [ACD/IUPAC Name]
2-[5-(Benzyloxy)-1H-indol-3-yl]éthanol [French] [ACD/IUPAC Name]
41339-61-1 [RN]
[41339-61-1] [RN]
2-(5-BENZYLOXY-1H-INDOL-3-YL)ETHANOL
2-[5-(BENZYLOXY)-1H-INDOL-3-YL]ETHAN-1-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02078458 [DBID]
CBDivE_002577 [DBID]
EU-0045235 [DBID]
ZINC00186456 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 251.0±25.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.16
    ACD/KOC (pH 5.5): 1141.63
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.16
    ACD/KOC (pH 7.4): 1141.63
    Polar Surface Area: 45 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 216.9±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) =  3.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  171.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.85E-010  (Modified Grain method)
        Subcooled liquid VP: 9.36E-009 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):  22.84
           log Kow used: 3.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.213 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.27E-013  atm-m3/mole
       Group Method:   3.97E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.389E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.42  (KowWin est)
      Log Kaw used:  -11.032  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.452
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0937
       Biowin2 (Non-Linear Model)     :   0.9930
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6574  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6050  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2852
       Biowin6 (MITI Non-Linear Model):   0.1675
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4030
     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):  1.25E-006 Pa (9.36E-009 mm Hg)
      Log Koa (Koawin est  ): 14.452
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.4 
           Octanol/air (Koa) model:  69.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 215.8522 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.595 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5083
          Log Koc:  3.706 
    
     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 = 1.281 (BCF = 19.11)
           log Kow used: 3.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.97E-013 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.411E+009  hours   (1.005E+008 days)
        Half-Life from Model Lake :  2.63E+010  hours   (1.096E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.34  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.17  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       0.000331        1.19         1000       
       Water     11.8            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.707           8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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