ChemSpider 2D Image | [(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxoindan-5-yl)oxy]acetic acid | C17H18Cl2O4

[(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxoindan-5-yl)oxy]acetic acid

  • Molecular FormulaC17H18Cl2O4
  • Average mass357.228 Da
  • Monoisotopic mass356.058228 Da
  • ChemSpider ID3539

More details:






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

[(6,7-Dichlor-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
[(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid [ACD/IUPAC Name]
[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
[(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxoindan-5-yl)oxy]acetic acid
2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid
53108-00-2 [RN]
54197-31-8 [RN]
Acetic acid, 2-[(6,7-dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)oxy]- [ACD/Index Name]
Acide [(6,7-dichloro-2-cyclopentyl-2-méthyl-1-oxo-2,3-dihydro-1H-indén-5-yl)oxy]acétique [French] [ACD/IUPAC Name]
((-)S)-(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-indan-5-yloxy)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IAA-94 [DBID]
(±)-(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-indan-5-yloxy)-acetic acid(MK 473 (DCPI)) [DBID]
BRN 1893792 [DBID]
C13703 [DBID]
MK 473 [DBID]
MK-473 [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: 537.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 278.7±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 3.94
    ACD/KOC (pH 5.5): 16.23
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.52
    Polar Surface Area: 64 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 254.8±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) =  5.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  467.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  197.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
        Subcooled liquid VP: 1.84E-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):  0.3522
           log Kow used: 5.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.5622 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 :   1.97E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.777E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.38  (KowWin est)
      Log Kaw used:  -9.094  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.474
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2948
       Biowin2 (Non-Linear Model)     :   0.0081
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9936  (months      )
       Biowin4 (Primary Survey Model) :   3.2202  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3172
       Biowin6 (MITI Non-Linear Model):   0.0364
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0412
     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):  2.45E-005 Pa (1.84E-007 mm Hg)
      Log Koa (Koawin est  ): 14.474
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.122 
           Octanol/air (Koa) model:  73.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.815 
           Mackay model           :  0.907 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.6026 E-12 cm3/molecule-sec
          Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.487 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  557.6
          Log Koc:  2.746 
    
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.617E+007  hours   (2.341E+006 days)
        Half-Life from Model Lake : 6.128E+008  hours   (2.553E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.57  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    85.83  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       0.000479        8.98         1000       
       Water     4.56            1.44e+003    1000       
       Soil      64.5            2.88e+003    1000       
       Sediment  30.9            1.3e+004     0          
         Persistence Time: 4.07e+003 hr
    
    
    
    
                        

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