ChemSpider 2D Image | R(+)-IAA-94 | C17H18Cl2O4

R(+)-IAA-94

  • Molecular FormulaC17H18Cl2O4
  • Average mass357.228 Da
  • Monoisotopic mass356.058228 Da
  • ChemSpider ID5036182

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{[(2R)-6,7-Dichlor-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
{[(2R)-6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid [ACD/IUPAC Name]
2-[[(2R)-6,7-Dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl]oxy]acetic acid
54197-31-8 [RN]
Acetic acid, 2-[[(2R)-6,7-dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl]oxy]- [ACD/Index Name]
Acide {[(2R)-6,7-dichloro-2-cyclopentyl-2-méthyl-1-oxo-2,3-dihydro-1H-indén-5-yl]oxy}acétique [French] [ACD/IUPAC Name]
Indanyloxyacetic acid 94
R(+)-[(6,7-Dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)-oxy]acetic acid
R(+)-IAA-94
R(+)-Methylindazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IAA-94 [DBID]
I117_SIGMA [DBID]
Lopac-I-117 [DBID]
NCGC00015531-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Chloride channel MedChem Express HY-12693
      Membrane Tranporter/Ion Channel MedChem Express HY-12693
      Membrane Tranporter/Ion Channel; MedChem Express HY-12693
      R(+)-IAA-94 is a potent indanyloxyacetic acid blocker of epithelial chloride channels. MedChem Express
      R(+)-IAA-94 is a potent indanyloxyacetic acid blocker of epithelial chloride channels.; IC50 value:; Target: ; IAA-94 has been employed in modulating chloride channel function to probe the dynamics and function of the channels. MedChem Express HY-12693
      R(+)-IAA-94 is a potent indanyloxyacetic acid blocker of epithelial chloride channels.;IC50 value:;Target: ;IAA-94 has been employed in modulating chloride channel function to probe the dynamics and function of the channels. The high affinity of IAA-94 for the chloride channel has been exploited for isolation and reconstitution of these proteins. MedChem Express HY-12693

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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