ChemSpider 2D Image | 3-(5-Methoxy-1H-indol-3-yl)propanoic acid | C12H13NO3

3-(5-Methoxy-1H-indol-3-yl)propanoic acid

  • Molecular FormulaC12H13NO3
  • Average mass219.236 Da
  • Monoisotopic mass219.089539 Da
  • ChemSpider ID157592

More details:

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

1H-Indole-3-propanoic acid, 5-methoxy- [ACD/Index Name]
3-(5-Methoxy-1H-indol-3-yl)propanoic acid [ACD/IUPAC Name]
3-(5-Methoxy-1H-indol-3-yl)propansäure [German] [ACD/IUPAC Name]
39547-16-5 [RN]
Acide 3-(5-méthoxy-1H-indol-3-yl)propanoïque [French] [ACD/IUPAC Name]
[39547-16-5] [RN]
3-(5-Methoxy-1H-indol-3-yl)-propionic acid
3-(5-methoxy-1h-indol-3-yl)-propionicacid
3-(5-methoxyindol-3-yl)propanoic acid
AC1L48GT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0030775.P001 [DBID]
CBMicro_030931 [DBID]
ChemDiv2_000435 [DBID]
EU-0040479 [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: 449.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 225.8±24.6 °C
    Index of Refraction: 1.637
    Molar Refractivity: 61.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 3.27
    ACD/KOC (pH 5.5): 44.92
    ACD/LogD (pH 7.4): -0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 62 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 169.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-007  (Modified Grain method)
    Subcooled liquid VP: 9E-006 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):  727.8
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  395.19 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 :   5.71E-013  atm-m3/mole
   Group Method:   2.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9463  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4633
   Biowin6 (MITI Non-Linear Model):   0.3679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6438
 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):  0.0012 Pa (9E-006 mm Hg)
  Log Koa (Koawin est  ): 13.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  2.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0828 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.3
      Log Koc:  2.325 

 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: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.309E+008  hours   (1.379E+007 days)
    Half-Life from Model Lake :  3.61E+009  hours   (1.504E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       5.3e-005        1.26         1000       
   Water     19.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 748 hr

    Click to predict properties on the Chemicalize site


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