ChemSpider 2D Image | 3-(2-Carboxyethyl)-1H-indole-2-carboxylic acid | C12H11NO4

3-(2-Carboxyethyl)-1H-indole-2-carboxylic acid

  • Molecular FormulaC12H11NO4
  • Average mass233.220 Da
  • Monoisotopic mass233.068802 Da
  • ChemSpider ID148078

More details:

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

1H-Indole-3-propanoic acid, 2-carboxy- [ACD/Index Name]
3-(2-Carboxyethyl)-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
3-(2-Carboxyethyl)-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
31529-28-9 [RN]
Acide 3-(2-carboxyéthyl)-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
1H-Indole-3-propanoicacid, 2-carboxy-
3-(2-Carboxy-ethyl)-1H-indole-2-carboxylic acid
3-(2-carboxyethyl)-1h-indole-2-carboxylicacid
3-(2-carboxyethyl)indole-2-carboxylic acid
3-(2-carboxyindol-3-yl)propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3103/0131393 [DBID]
BAS 05590122 [DBID]
ChemDiv2_001615 [DBID]
MFCD00897355 [DBID]
MLS000067675 [DBID]
SMR000125072 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 533.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 276.2±25.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.55
    ACD/LogD (pH 7.4): -2.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 90 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 78.3±3.0 dyne/cm
    Molar Volume: 158.4±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  906.6
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  636.45 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 :   1.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -14.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9407
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0614  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6030
   Biowin6 (MITI Non-Linear Model):   0.5393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8109
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 16.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  5.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2114 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1496
      Log Koc:  3.175 

 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: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.609E+012  hours   (1.92E+011 days)
    Half-Life from Model Lake : 5.028E+013  hours   (2.095E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.64e-008       2.91         1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.096           3.24e+003    0          
     Persistence Time: 733 hr

    Click to predict properties on the Chemicalize site


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