ChemSpider 2D Image | 3-(1H-Indol-3-yl)-3-(4-pyridinyl)propanoic acid | C16H14N2O2

3-(1H-Indol-3-yl)-3-(4-pyridinyl)propanoic acid

  • Molecular FormulaC16H14N2O2
  • Average mass266.295 Da
  • Monoisotopic mass266.105530 Da
  • ChemSpider ID2409770

More details:

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

1H-Indole-3-propanoic acid, β-4-pyridinyl- [ACD/Index Name]
3-(1H-Indol-3-yl)-3-(4-pyridinyl)propanoic acid [ACD/IUPAC Name]
3-(1H-Indol-3-yl)-3-(4-pyridinyl)propansäure [German] [ACD/IUPAC Name]
3-(1H-indol-3-yl)-3-(pyridin-4-yl)propanoic acid
797779-89-6 [RN]
Acide 3-(1H-indol-3-yl)-3-(4-pyridinyl)propanoïque [French] [ACD/IUPAC Name]
3-(1 H -Indol-3-yl)-3-pyridin-4-yl-propionic acid
3-(1H-indol-3-yl)-3-pyridin-4-ylpropanoic acid
3-(1H-Indol-3-yl)-3-pyridin-4-yl-propionic acid
3-indol-3-yl-3-(4-pyridyl)propanoic acid

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

BAS 08909033 [DBID]
MFCD05256454 [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: 510.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 262.3±27.3 °C
    Index of Refraction: 1.681
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.91
    ACD/LogD (pH 7.4): -0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 202.9±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-009  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  3910
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1146.2 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 :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.965E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5936
   Biowin2 (Non-Linear Model)     :   0.2331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7618  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1812
   Biowin6 (MITI Non-Linear Model):   0.0621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7497
 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):  4.25E-005 Pa (3.19E-007 mm Hg)
  Log Koa (Koawin est  ): 16.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0705 
       Octanol/air (Koa) model:  3.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.718 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6456 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.144E+004
      Log Koc:  4.059 

 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: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.367E+011  hours   (3.903E+010 days)
    Half-Life from Model Lake : 1.022E+013  hours   (4.258E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       3.66e-008       1.25         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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