ChemSpider 2D Image | 2-Methyl-3-Indoleacetic Acid | C11H11NO2

2-Methyl-3-Indoleacetic Acid

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID512099

More details:

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

(2-Methyl-1H-indol-3-yl)acetic acid [ACD/IUPAC Name]
(2-Methyl-1H-indol-3-yl)essigsäure [German] [ACD/IUPAC Name]
1912-43-2 [RN]
1H-Indole-3-acetic acid, 2-methyl- [ACD/Index Name]
2-(2-methyl-1H-indol-3-yl)acetic acid
2-Methyl-1H-indole-3-acetic acid
2-Methyl-3-Indoleacetic Acid
Acide (2-méthyl-1H-indol-3-yl)acétique [French] [ACD/IUPAC Name]
(2-Methyl-1H-indol-3-yl)-acetic acid
(S)-1-(4-Methoxypheny)ethylamine
More...

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

MFCD00075006 [DBID]
333301_ALDRICH [DBID]
AN-666/13378006 [DBID]
CCRIS 4693 [DBID]
MLS000039417 [DBID]
SMR000036607 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 206.7±24.6 °C
Index of Refraction: 1.671
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 42.93
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 145.6±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-006  (Modified Grain method)
    Subcooled liquid VP: 3.35E-005 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):  2241
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  744.55 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 :   8.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -9.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8395
   Biowin2 (Non-Linear Model)     :   0.8927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9959  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.2425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1476
 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):  0.00447 Pa (3.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000672 
       Octanol/air (Koa) model:  0.082 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0237 
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3565 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.1
      Log Koc:  2.425 

 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: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+008  hours   (4.184E+006 days)
    Half-Life from Model Lake : 1.095E+009  hours   (4.565E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000157        1.27         1000       
   Water     22.4            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.0825          3.24e+003    0          
     Persistence Time: 713 hr

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