ChemSpider 2D Image | 3-(2,3-Dimethyl-1H-indol-1-yl)propanoic acid | C13H15NO2

3-(2,3-Dimethyl-1H-indol-1-yl)propanoic acid

  • Molecular FormulaC13H15NO2
  • Average mass217.264 Da
  • Monoisotopic mass217.110275 Da
  • ChemSpider ID934830

More details:

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

1H-Indole-1-propanoic acid, 2,3-dimethyl- [ACD/Index Name]
3-(2,3-Dimethyl-1H-indol-1-yl)propanoic acid [ACD/IUPAC Name]
3-(2,3-Dimethyl-1H-indol-1-yl)propansäure [German] [ACD/IUPAC Name]
40313-28-8 [RN]
Acide 3-(2,3-diméthyl-1H-indol-1-yl)propanoïque [French] [ACD/IUPAC Name]
[40313-28-8] [RN]
2,3-Dimethyl-1H-indol-propansaeure
3-(2,3-dimethylindol-1-yl)propanoic acid
3-(2,3-Dimethyl-indol-1-yl)propanoic acid
3-(2,3-Dimethyl-indol-1-yl)-propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-496/11121007 [DBID]
BAS 09717470 [DBID]
MFCD00835490 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 425.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.2±25.4 °C
Index of Refraction: 1.579
Molar Refractivity: 62.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 7.63
ACD/KOC (pH 5.5): 80.05
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 42 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 188.5±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-006  (Modified Grain method)
    Subcooled liquid VP: 3E-005 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):  101.6
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.48 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 :   2.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.078E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -8.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8261
   Biowin2 (Non-Linear Model)     :   0.8482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9339  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4616
   Biowin6 (MITI Non-Linear Model):   0.3412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0504
 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):  0.004 Pa (3E-005 mm Hg)
  Log Koa (Koawin est  ): 11.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00075 
       Octanol/air (Koa) model:  0.0728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0264 
       Mackay model           :  0.0566 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8024 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.2
      Log Koc:  2.918 

 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: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.802E+006  hours   (1.584E+005 days)
    Half-Life from Model Lake : 4.147E+007  hours   (1.728E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00395         1.27         1000       
   Water     16.5            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.647           3.24e+003    0          
     Persistence Time: 767 hr

Click to predict properties on the Chemicalize site


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