ChemSpider 2D Image | {[(2R)-2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid | C20H24Cl2O4

{[(2R)-2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid

  • Molecular FormulaC20H24Cl2O4
  • Average mass399.308 Da
  • Monoisotopic mass398.105164 Da
  • ChemSpider ID5036113

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{[(2R)-2-Butyl-6,7-dichlor-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
{[(2R)-2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[(2R)-2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl]oxy]- [ACD/Index Name]
Acide {[(2R)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-indén-5-yl]oxy}acétique [French] [ACD/IUPAC Name]
R-(+)-[(2-n-Butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]acetic acid
r-(+)-[(2-n-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1h-inden-5-yl)oxy] acetic acid

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

Lopac-D-129 [DBID]
NCGC00015307-01 [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: 562.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.8±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 29.11
ACD/KOC (pH 5.5): 67.92
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 2.73
ACD/KOC (pH 7.4): 6.38
Polar Surface Area: 64 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 305.4±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-010  (Modified Grain method)
    Subcooled liquid VP: 2.46E-008 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):  0.01073
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097504 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 :   4.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -8.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3832
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1989  (months      )
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2810
 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):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 15.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2817 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3768
      Log Koc:  3.576 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+007  hours   (1.057E+006 days)
    Half-Life from Model Lake : 2.769E+008  hours   (1.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00485         7.28         1000       
   Water     1.37            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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