ChemSpider 2D Image | DCPIB | C22H28Cl2O4

DCPIB

  • Molecular FormulaC22H28Cl2O4
  • Average mass427.361 Da
  • Monoisotopic mass426.136475 Da
  • ChemSpider ID8246706

More details:

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

4-[(2-Butyl-6,7-dichlor-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]butansäure [German] [ACD/IUPAC Name]
4-[(2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid [ACD/IUPAC Name]
82749-70-0 [RN]
Acide 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-indén-5-yl)oxy]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]- [ACD/Index Name]
DCPIB
((-)S)-4-(2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-indan-5-yloxy)-butyric acid
((+)R)-4-(2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-indan-5-yloxy)-butyric acid
(±)-4-(2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-indan-5-yloxy)-butyric acid
[82749-70-0] [RN]
More...

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

D4068_SIGMA [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Chloride Channels Tocris Bioscience 1540
      Ion Channels Tocris Bioscience 1540
      Other Chloride Channels Tocris Bioscience 1540
      Potent, selective blocker of the volume-sensitive anion channel (VSAC) in rat pancreatic ?-cells (IC50 ~ 2 ?M) and ICl,swell in various cardiovascular tissues (IC50 = 4.1 ?M in CPAE cells); blockade i s voltage-independent. Displays minimal inhibition of other Cl- and K+ currents (< 10% inhibition at 10 ?M). Inhibits glucose-stimulated insulin secretion in intact ?-cells via VSAC inhibition and ind irect KATP channel activation. Reverses cell swelling-induced action potential duration shortening in atrial myocytes and inhibits astroglial swelling in vitro. Tocris Bioscience 1540
      Potent, selective blocker of the volume-sensitive anion channel (VSAC) in rat pancreatic ?-cells (IC50 ~ 2 ?M) and ICl,swell in various cardiovascular tissues (IC50 = 4.1 ?M in CPAE cells); blockade is voltage-independent. Displays minimal inhibition of other Cl- and K+ currents (< 10% inhibition at 10 ?M). Inhibits glucose-stimulated insulin secretion in intact ?-cells via VSAC inhibition and indirect KATP channel activation. Reverses cell swelling-induced action potential duration shortening in atrial myocytes and inhibits astroglial swelling in vitro. Tocris Bioscience 1540
      Potent, selective blocker of the volume-sensitive anion channel (VSAC) in rat pancreatic beta-cells (IC50 ~ 2 muM) and ICl,swell in various cardiovascular tissues (IC50 = 4.1 muM in CPAE cells); blockade is voltage-independent. Displays minimal inhibition of other Cl- and K+ currents (< 10% inhibition at 10 muM). Inhibits glucose-stimulated insulin secretion in intact beta-cells via VSAC inhibition and indirect KATP channel activation. Reverses cell swelling-induced action potential duration shortening in atrial myocytes and inhibits astroglial swelling in vitro. Tocris Bioscience 1540
      Selective blocker of VSAC/ICl, swell Tocris Bioscience 1540
      Selective blocker of VSAC/ICl, swell. Inhibits glucose-stimulated insulin release Tocris Bioscience 1540

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 3810.18
ACD/KOC (pH 5.5): 6563.94
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 59.92
ACD/KOC (pH 7.4): 103.23
Polar Surface Area: 64 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 338.5±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-011  (Modified Grain method)
    Subcooled liquid VP: 6.32E-009 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):  0.00104
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0087997 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 :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.503E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3698
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1369  (months      )
   Biowin4 (Primary Survey Model) :   3.3880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3556
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2290
 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):  8.43E-007 Pa (6.32E-009 mm Hg)
  Log Koa (Koawin est  ): 17.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56 
       Octanol/air (Koa) model:  3.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8989 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+004
      Log Koc:  4.108 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+008  hours   (4.385E+006 days)
    Half-Life from Model Lake : 1.148E+009  hours   (4.784E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00468         5.98         1000       
   Water     1.19            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 6.06e+003 hr

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