ChemSpider 2D Image | 1-INDOLEPROPIONIC ACID | C11H11NO2

1-INDOLEPROPIONIC ACID

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID73205

More details:

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

1H-Indole-1-propanoic acid [ACD/Index Name]
1-INDOLEPROPIONIC ACID
229-643-7 [EINECS]
3-(1H-Indol-1-yl)propanoic acid [ACD/IUPAC Name]
3-(1H-Indol-1-yl)propansäure [German] [ACD/IUPAC Name]
6639-06-1 [RN]
Acide 3-(1H-indol-1-yl)propanoïque [French] [ACD/IUPAC Name]
[6639-06-1] [RN]
1H-Indole-1-propanoicacid
1H-indole-1-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022896 [DBID]
01.06.6639 [DBID]
6639/6/1 0:00:00 [DBID]
6639-06-1, 66390-60-1 [DBID]
CCRIS 4693 [DBID]
NSC17814 [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: 396.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 193.6±23.2 °C
    Index of Refraction: 1.597
    Molar Refractivity: 53.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.16
    ACD/BCF (pH 5.5): 2.66
    ACD/KOC (pH 5.5): 37.37
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 42 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 158.0±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) =  2.35
    Log Kow (Exper. database match) =  2.20
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  1628
       log Kow used: 2.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1159.6 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 :   1.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (exp database)
  Log Kaw used:  -8.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7302
   Biowin2 (Non-Linear Model)     :   0.7241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4785
   Biowin6 (MITI Non-Linear Model):   0.4446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5023
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 10.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.00509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.5304 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.8
      Log Koc:  2.472 

 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: 2.20 (expkow database)

 Volatilization from Water:
    Henry LC:  1.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.307E+006  hours   (1.795E+005 days)
    Half-Life from Model Lake : 4.698E+007  hours   (1.958E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.00346         1.64         1000       
   Water     21              360          1000       
   Soil      78.9            720          1000       
   Sediment  0.0941          3.24e+003    0          
     Persistence Time: 720 hr

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