ChemSpider 2D Image | Methyl6-chloro-1H-indole-2-carboxylate | C10H8ClNO2

Methyl6-chloro-1H-indole-2-carboxylate

  • Molecular FormulaC10H8ClNO2
  • Average mass209.629 Da
  • Monoisotopic mass209.024353 Da
  • ChemSpider ID3902338

More details:

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

1H-Indole-2-carboxylic acid, 6-chloro-, methyl ester [ACD/Index Name]
6-Chloro-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
6-Chloro-1H-indole-2-carboxylic acid methyl ester
98081-84-6 [RN]
Methyl 6-chloro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-6-chlor-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
Methyl6-chloro-1H-indole-2-carboxylate
614-16-4 [RN]
6-Chloro-2-indolecarboxylic acid methyl ester
6-chloro-2-methoxycarbonylindole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02534102 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 365.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.8±22.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.42
    ACD/KOC (pH 5.5): 1210.95
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.42
    ACD/KOC (pH 7.4): 1210.95
    Polar Surface Area: 42 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 151.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000266 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):  267.2
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.78 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.129E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6395
   Biowin2 (Non-Linear Model)     :   0.8905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4717
   Biowin6 (MITI Non-Linear Model):   0.3102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1444
 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):  0.0355 Pa (0.000266 mm Hg)
  Log Koa (Koawin est  ): 9.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-005 
       Octanol/air (Koa) model:  0.000481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00305 
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8222 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  756
      Log Koc:  2.879 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.252 (BCF = 17.85)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+005  hours   (8350 days)
    Half-Life from Model Lake : 2.186E+006  hours   (9.11E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0328          13.6         1000       
   Water     16.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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