ChemSpider 2D Image | B926Y9U4QN | C18H14Cl2O4

B926Y9U4QN

  • Molecular FormulaC18H14Cl2O4
  • Average mass365.207 Da
  • Monoisotopic mass364.026917 Da
  • ChemSpider ID38545

More details:

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

Indacrynic acid
(-)-6,7-Dichloro-2-methyl-1-oxo-2-phenyl-5-indanyloxyacetic acid
(±)-((2,3-Dihydro-6,7-dichloro-2-methyl-1-oxo-2-phenyl-1H-inden-5-yl)oxy)acetic Acid
(±)-((6,7-Dichloro-2-methyl-1-oxo-2-phenyl-5-indanyl)oxy)acetic Acid
[(6,7-Dichlor-2-methyl-1-oxo-2-phenyl-2,3-dihydro-1H-inden-5-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
[(6,7-Dichloro-2-methyl-1-oxo-2-phenyl-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid [ACD/IUPAC Name]
259-965-3 [EINECS]
56049-88-8 [RN]
57296-63-6 [RN]
Acetic acid, ((2,3-dihydro-6,7-dichloro-2-methyl-1-oxo-2-phenyl-1H-inden-5-yl)oxy)-, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4650 [DBID]
5R40KYE9MR [DBID]
64O025O9RT [DBID]
MK 196 [DBID]
MK-196 [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: 553.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.6±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 5.49
ACD/KOC (pH 5.5): 20.58
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.93
Polar Surface Area: 64 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 256.7±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  0.9508
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5628 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 :   8.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.033E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -10.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4191
   Biowin2 (Non-Linear Model)     :   0.0424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9979  (months      )
   Biowin4 (Primary Survey Model) :   3.2135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2432
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8596
 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):  6.89E-006 Pa (5.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9551 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1028
      Log Koc:  3.012 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+009  hours   (5.328E+007 days)
    Half-Life from Model Lake : 1.395E+010  hours   (5.812E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       8.82e-005       11.7         1000       
   Water     6.8             1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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