ChemSpider 2D Image | 3-(4-chlorophenyl)-5-ethyl-1-methylindole-2-carboxylic acid | C18H16ClNO2

3-(4-chlorophenyl)-5-ethyl-1-methylindole-2-carboxylic acid

  • Molecular FormulaC18H16ClNO2
  • Average mass313.778 Da
  • Monoisotopic mass313.086945 Da
  • ChemSpider ID17579447

More details:

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

1H-Indole-2-carboxylic acid, 3-(4-chlorophenyl)-5-ethyl-1-methyl- [ACD/Index Name]
3-(4-Chlorophenyl)-5-ethyl-1-methyl-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
3-(4-chlorophenyl)-5-ethyl-1-methylindole-2-carboxylic acid
3-(4-Chlorphenyl)-5-ethyl-1-methyl-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
940995-13-1 [RN]
Acide 3-(4-chlorophényl)-5-éthyl-1-méthyl-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]

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

MFCD09454995 [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: 499.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 255.7±28.7 °C
    Index of Refraction: 1.620
    Molar Refractivity: 87.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 144.53
    ACD/KOC (pH 5.5): 459.16
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 5.06
    ACD/KOC (pH 7.4): 16.06
    Polar Surface Area: 42 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 249.7±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-010  (Modified Grain method)
    Subcooled liquid VP: 7.69E-008 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):  0.08784
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033967 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 :   3.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -8.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.3863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1644
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2496
 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):  1.03E-005 Pa (7.69E-008 mm Hg)
  Log Koa (Koawin est  ): 14.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1898 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.938E+004
      Log Koc:  4.468 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.272E+007  hours   (1.363E+006 days)
    Half-Life from Model Lake : 3.569E+008  hours   (1.487E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00209         3.24         1000       
   Water     3.54            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  47              8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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