ChemSpider 2D Image | 3-(1H-Indol-3-yl)-2-methylpropanoic acid | C12H13NO2

3-(1H-Indol-3-yl)-2-methylpropanoic acid

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID2052473

More details:

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

15142-91-3 [RN]
1H-Indole-3-propanoic acid, α-methyl- [ACD/Index Name]
3-(1H-Indol-3-yl)-2-methylpropanoic acid [ACD/IUPAC Name]
3-(1H-Indol-3-yl)-2-methylpropansäure [German] [ACD/IUPAC Name]
3-(1H-Indol-3-yl)-2-methylpropionic acid
Acide 3-(1H-indol-3-yl)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
[15142-91-3] [RN]
1H-INDOLE-3-PROPANOIC ACID, A-METHYL-
1H-Indole-3-propanoic acid, -α--methyl- (9CI)
3-(1H-Indol-3-yl)-2-methyl-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01860840 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 414.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 204.5±21.8 °C
    Index of Refraction: 1.643
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 5.20
    ACD/KOC (pH 5.5): 68.43
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.11
    Polar Surface Area: 53 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 162.7±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  455
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  378.89 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 :   1.28E-011  atm-m3/mole
   Group Method:   7.05E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7781
   Biowin2 (Non-Linear Model)     :   0.7930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0398  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.1405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1785
 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):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 12.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6257 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490.7
      Log Koc:  2.691 

 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: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.184E+008  hours   (4.933E+006 days)
    Half-Life from Model Lake : 1.292E+009  hours   (5.382E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00013         1.26         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.193           3.24e+003    0          
     Persistence Time: 766 hr

    Click to predict properties on the Chemicalize site


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