ChemSpider 2D Image | (2,5-Dimethyl-1H-indol-3-yl)acetic acid | C12H13NO2

(2,5-Dimethyl-1H-indol-3-yl)acetic acid

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID198854

More details:

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

(2,5-Dimethyl-1H-indol-3-yl)acetic acid [ACD/IUPAC Name]
(2,5-Dimethyl-1H-indol-3-yl)essigsäure [German] [ACD/IUPAC Name]
1H-Indole-3-acetic acid, 2,5-dimethyl- [ACD/Index Name]
2-(2,5-Dimethyl-1H-indol-3-yl)acetic acid
5435-40-5 [RN]
Acide (2,5-diméthyl-1H-indol-3-yl)acétique [French] [ACD/IUPAC Name]
(2,5-Dimethyl-1H-indol-3-yl)-acetic acid
(2,5-dimethyl-1h-indol-3-yl)-aceticacid
[5435-40-5] [RN]
2-(2,5-dimethylindol-3-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3643/0154614 [DBID]
BAS 09615558 [DBID]
MFCD02664400 [DBID]
MLS000067289 [DBID]
NSC21431 [DBID]
SMR000124813 [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: 426.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 211.6±27.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 59.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 12.09
    ACD/KOC (pH 5.5): 111.23
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.75
    Polar Surface Area: 53 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 161.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  648.6
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.56 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 :   8.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8875
   Biowin2 (Non-Linear Model)     :   0.9239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8901  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3405
   Biowin6 (MITI Non-Linear Model):   0.2047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1288
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 12.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4925 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): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.9
      Log Koc:  2.634 

 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: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.431E+007  hours   (3.93E+006 days)
    Half-Life from Model Lake : 1.029E+009  hours   (4.287E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000168        1.27         1000       
   Water     18.3            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 757 hr

    Click to predict properties on the Chemicalize site


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