ChemSpider 2D Image | 3-(2-phenylindol-1-yl)propanoic acid | C17H15NO2

3-(2-phenylindol-1-yl)propanoic acid

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID703304

More details:

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

1H-Indole-1-propanoic acid, 2-phenyl- [ACD/Index Name]
3-(2-Phenyl-1H-indol-1-yl)propanoic acid [ACD/IUPAC Name]
3-(2-Phenyl-1H-indol-1-yl)propansäure [German] [ACD/IUPAC Name]
3-(2-phenylindol-1-yl)propanoic acid
3-(2-Phenyl-indol-1-yl)propionic acid
65746-55-6 [RN]
Acide 3-(2-phényl-1H-indol-1-yl)propanoïque [French] [ACD/IUPAC Name]
[65746-55-6] [RN]
3-(2-Phenyl-indol-1-yl)propanoic acid
3-(2-Phenyl-indol-1-yl)-propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00537204 [DBID]
MFCD01027932 [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: 508.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 261.5±25.4 °C
    Index of Refraction: 1.615
    Molar Refractivity: 78.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 39.47
    ACD/KOC (pH 5.5): 253.19
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.98
    Polar Surface Area: 42 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 226.1±7.0 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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-009  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  14.86
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1343 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 :   1.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -9.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8220
   Biowin2 (Non-Linear Model)     :   0.8434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2850
   Biowin6 (MITI Non-Linear Model):   0.1258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3387
 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):  5.85E-005 Pa (4.39E-007 mm Hg)
  Log Koa (Koawin est  ): 13.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  5.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9178 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.669E+007  hours   (2.779E+006 days)
    Half-Life from Model Lake : 7.275E+008  hours   (3.031E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00085         1.25         1000       
   Water     15.6            360          1000       
   Soil      81.9            720          1000       
   Sediment  2.52            3.24e+003    0          
     Persistence Time: 797 hr

    Click to predict properties on the Chemicalize site


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