ChemSpider 2D Image | (5-Benzyloxy-2-methyl-1H-indol-3-yl)-acetic acid | C18H17NO3

(5-Benzyloxy-2-methyl-1H-indol-3-yl)-acetic acid

  • Molecular FormulaC18H17NO3
  • Average mass295.332 Da
  • Monoisotopic mass295.120850 Da
  • ChemSpider ID3130467

More details:

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

(5-Benzyloxy-2-methyl-1H-indol-3-yl)-acetic acid
[5-(Benzyloxy)-2-methyl-1H-indol-3-yl]acetic acid [ACD/IUPAC Name]
[5-(Benzyloxy)-2-methyl-1H-indol-3-yl]essigsäure [German] [ACD/IUPAC Name]
101734-29-6 [RN]
1H-Indole-3-acetic acid, 2-methyl-5-(phenylmethoxy)- [ACD/Index Name]
2-(5-(Benzyloxy)-2-methyl-1H-indol-3-yl)acetic acid
Acide [5-(benzyloxy)-2-méthyl-1H-indol-3-yl]acétique [French] [ACD/IUPAC Name]
2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)acetic acid
2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]acetic acid
MFCD02664381 [MDL number]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 279.8±28.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 16.89
    ACD/KOC (pH 5.5): 112.02
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.88
    Polar Surface Area: 62 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 230.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-010  (Modified Grain method)
    Subcooled liquid VP: 7.48E-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):  17.53
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0490
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2057
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1547
 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):  9.97E-006 Pa (7.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8990 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7618
      Log Koc:  3.882 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.627E+010  hours   (1.095E+009 days)
    Half-Life from Model Lake : 2.866E+011  hours   (1.194E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       4.75e-006       1.21         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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