ChemSpider 2D Image | 5-Isopropyl-1H-indole-2-carboxylic acid | C12H13NO2

5-Isopropyl-1H-indole-2-carboxylic acid

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID4212157

More details:

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

1H-Indole-2-carboxylic acid, 5-(1-methylethyl)- [ACD/Index Name]
383132-39-6 [RN]
5-Isopropyl-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
5-Isopropyl-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
Acide 5-isopropyl-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
[383132-39-6] [RN]
5-(Isopropyl)indole-2-carboxylic acid
5-(propan-2-yl)-1h-indole-2-carboxylic acid
5-isopropyl-1H-indole-2-carboxylic acid CAS 383132-39-6
5-Isopropyl-1H-indole-2-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 411.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 202.8±23.2 °C
    Index of Refraction: 1.645
    Molar Refractivity: 59.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 14.80
    ACD/KOC (pH 5.5): 109.67
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.67
    Polar Surface Area: 53 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 164.5±3.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  53.39
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.255 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 :   3.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8823
   Biowin2 (Non-Linear Model)     :   0.9578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5084
   Biowin6 (MITI Non-Linear Model):   0.4713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4794
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 12.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4956 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.9
      Log Koc:  2.634 

 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: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.405E+007  hours   (1.002E+006 days)
    Half-Life from Model Lake : 2.624E+008  hours   (1.093E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000625        3            1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.579           3.24e+003    0          
     Persistence Time: 782 hr

    Click to predict properties on the Chemicalize site


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