ChemSpider 2D Image | Methyl 1-[(4-chloro-3-methylphenoxy)acetyl]-1H-indole-3-carboxylate | C19H16ClNO4

Methyl 1-[(4-chloro-3-methylphenoxy)acetyl]-1H-indole-3-carboxylate

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID1125534

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

1-[2-(4-Chloro-3-méthylphénoxy)acétyl]-1H-indole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 1-[2-(4-chloro-3-methylphenoxy)acetyl]-, methyl ester [ACD/Index Name]
429627-08-7 [RN]
Methyl 1-(2-(4-chloro-3-methylphenoxy)acetyl)-1H-indole-3-carboxylate
Methyl 1-[(4-chloro-3-methylphenoxy)acetyl]-1H-indole-3-carboxylate [ACD/IUPAC Name]
Methyl-1-[(4-chlor-3-methylphenoxy)acetyl]-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1-[2-(4-Chloro-3-methyl-phenoxy)-acetyl]-1H-indole-3-carboxylic acid methyl ester
1H-indole-3-carboxylic acid, 1-[(4-chloro-3-methylphenoxy)acetyl]-, methyl ester
AC1LQ57I
AGN-PC-0K3YTV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0013336 [DBID]
ZINC01179255 [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: 511.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 95.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1893.82
    ACD/KOC (pH 5.5): 7718.20
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1893.82
    ACD/KOC (pH 7.4): 7718.20
    Polar Surface Area: 58 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 278.8±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) =  4.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  469.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
        Subcooled liquid VP: 1.57E-007 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):  2.117
           log Kow used: 4.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.308 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.44E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.204E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.00  (KowWin est)
      Log Kaw used:  -8.580  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.580
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7555
       Biowin2 (Non-Linear Model)     :   0.9436
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2091  (months      )
       Biowin4 (Primary Survey Model) :   3.4037  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3499
       Biowin6 (MITI Non-Linear Model):   0.0733
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4051
     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):  2.09E-005 Pa (1.57E-007 mm Hg)
      Log Koa (Koawin est  ): 12.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.143 
           Octanol/air (Koa) model:  0.933 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.838 
           Mackay model           :  0.92 
           Octanol/air (Koa) model:  0.987 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  70.4941 E-12 cm3/molecule-sec
          Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.821 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7175
          Log Koc:  3.856 
    
     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 = 2.383 (BCF = 241.5)
           log Kow used: 4.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.72E+007  hours   (7.165E+005 days)
        Half-Life from Model Lake : 1.876E+008  hours   (7.817E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              30.06  percent
        Total biodegradation:        0.32  percent
        Total sludge adsorption:    29.74  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       0.00244         3.64         1000       
       Water     8.61            1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  2.58            1.3e+004     0          
         Persistence Time: 2.87e+003 hr
    
    
    
    
                        

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