ChemSpider 2D Image | 5-Chloro-3-methyl-1H-indole-2-carboxylic acid | C10H8ClNO2

5-Chloro-3-methyl-1H-indole-2-carboxylic acid

  • Molecular FormulaC10H8ClNO2
  • Average mass209.629 Da
  • Monoisotopic mass209.024353 Da
  • ChemSpider ID2411473

More details:

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

16381-47-8 [RN]
1H-Indole-2-carboxylic acid, 5-chloro-3-methyl- [ACD/Index Name]
5-Chlor-3-methyl-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
5-Chloro-3-methyl-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
Acide 5-chloro-3-méthyl-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
[16381-47-8] [RN]
5-​chloro-​3-​methyl-​1h-​indole-​2-​carboxylic acid
5-Chloro-3-methyl-1H-indole-2-carboxylicacid
5-chloro-3-methylindole-2-carboxylic acid

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

BAS 10156865 [DBID]
MFCD05864560 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 440.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 220.3±27.3 °C
    Index of Refraction: 1.701
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 5.61
    ACD/KOC (pH 5.5): 39.44
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.87
    Polar Surface Area: 53 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 142.6±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  83.18
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.405 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 :   1.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.477E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6969
   Biowin2 (Non-Linear Model)     :   0.7342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5377
   Biowin6 (MITI Non-Linear Model):   0.3469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0413
 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):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  0.555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3377 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.5
      Log Koc:  2.377 

 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: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.806E+007  hours   (2.419E+006 days)
    Half-Life from Model Lake : 6.334E+008  hours   (2.639E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000115        6.36         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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