ChemSpider 2D Image | 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid | C17H18N2O2

1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID4471029

More details:

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

1-[2-(1H-Indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylic acid
1H-Pyrrole-3-carboxylic acid, 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl- [ACD/Index Name]
893772-56-0 [RN]
Acide 1-[2-(1H-indol-3-yl)éthyl]-2,5-diméthyl-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]
1-(2-(1H-Indol-3-yl)ethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
1-(2-indol-3-ylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
1-[2-(1H-Indol-3-yl)-ethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

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

A4121/0175720 [DBID]
MFCD07800638 [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: 545.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 283.8±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 321.61
    ACD/KOC (pH 5.5): 1985.22
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 14.88
    ACD/KOC (pH 7.4): 91.86
    Polar Surface Area: 58 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 229.1±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  1.619
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68914 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 :   8.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.291E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -11.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3751
   Biowin6 (MITI Non-Linear Model):   0.1765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3103
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 16.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  3.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.1253 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.745 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.696E+004
      Log Koc:  4.229 

 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: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+010  hours   (4.903E+008 days)
    Half-Life from Model Lake : 1.284E+011  hours   (5.349E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       5.54e-006       0.858        1000       
   Water     9.53            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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