ChemSpider 2D Image | ML-098 | C19H19NO3

ML-098

  • Molecular FormulaC19H19NO3
  • Average mass309.359 Da
  • Monoisotopic mass309.136505 Da
  • ChemSpider ID5672700

More details:

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

1-(2-(2,5-dimethylphenoxy)ethyl)-1H-indole-3-carboxylic acid
1-[2-(2,5-Dimethylphenoxy)ethyl]-1H-indol-3-carbonsäure [German] [ACD/IUPAC Name]
1-[2-(2,5-Dimethylphenoxy)ethyl]-1H-indole-3-carboxylic acid [ACD/IUPAC Name]
1-[2-(2,5-dimethylphenoxy)ethyl]-3-indolecarboxylic acid
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid
1H-Indole-3-carboxylic acid, 1-[2-(2,5-dimethylphenoxy)ethyl]- [ACD/Index Name]
878978-76-8 [RN]
Acide 1-[2-(2,5-diméthylphénoxy)éthyl]-1H-indole-3-carboxylique [French] [ACD/IUPAC Name]
ML-098
[878978-76-8] [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 277.7±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 89.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 173.29
    ACD/KOC (pH 5.5): 498.78
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 6.74
    ACD/KOC (pH 7.4): 19.40
    Polar Surface Area: 51 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 263.0±7.0 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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.3155
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075465 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 :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.387E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0184
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6115
   Biowin6 (MITI Non-Linear Model):   0.4494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1753
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9082 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+004
      Log Koc:  4.109 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.871E+008  hours   (1.613E+007 days)
    Half-Life from Model Lake : 4.223E+009  hours   (1.76E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.000143        1.88         1000       
   Water     6.5             900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  28.6            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement