ChemSpider 2D Image | 5-Chloro-1-(2-methoxyethyl)-1H-indole-2-carboxylic acid | C12H12ClNO3

5-Chloro-1-(2-methoxyethyl)-1H-indole-2-carboxylic acid

  • Molecular FormulaC12H12ClNO3
  • Average mass253.682 Da
  • Monoisotopic mass253.050568 Da
  • ChemSpider ID5004674

More details:






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

1H-Indole-2-carboxylic acid, 5-chloro-1-(2-methoxyethyl)- [ACD/Index Name]
216217-20-8 [RN]
5-Chlor-1-(2-methoxyethyl)-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
5-Chloro-1-(2-methoxyethyl)-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
Acide 5-chloro-1-(2-méthoxyéthyl)-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
1H-indole-2-carboxylic acid, 5-chloro-1-(2-methoxyethyl)
5-Chloro-1-(2-methoxy-ethyl)-1H-indole-2-carboxylic acid
5-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid

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

MFCD08146616 [DBID]
ASN 16463630 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 449.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 225.9±25.9 °C
Index of Refraction: 1.595
Molar Refractivity: 64.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 7.01
ACD/KOC (pH 5.5): 62.10
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 51 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 189.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  82.51
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.36 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 :   4.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -9.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2739
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.2108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0328
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 12.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8084 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.3
      Log Koc:  1.931 

 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: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+008  hours   (8.871E+006 days)
    Half-Life from Model Lake : 2.323E+009  hours   (9.678E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       3.74e-005       7.59         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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