Try beta.chemspider
- 1 of 1 defined stereocentres
{[(2R)-6,7-Dichloro-2-methyl-1-oxo-2-phenyl-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid
C[C@@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)c3ccccc3
InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)/t18-/m1/s1
PRKWVSHZYDOZLP-GOSISDBHSA-N
CSID:149916, http://www.chemspider.com/Chemical-Structure.149916.html (accessed 19:46, Jun 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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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