Try beta.chemspider
{6-Fluoro-5-methoxy-2-methyl-1-[4-(pentafluoroethoxy)benzyl]-1H-indol-3-yl}acetic acid
FC(F)(F)C(F)(F)Oc1ccc(cc1)Cn3c2cc(F)c(OC)cc2c(c3C)CC(=O)O
InChI=1S/C21H17F6NO4/c1-11-14(8-19(29)30)15-7-18(31-2)16(22)9-17(15)28(11)10-12-3-5-13(6-4-12)32-21(26,27)20(23,24)25/h3-7,9H,8,10H2,1-2H3,(H,29,30)
PECUSLGPNDIDSB-UHFFFAOYSA-N
CSID:9823039, http://www.chemspider.com/Chemical-Structure.9823039.html (accessed 06:12, Jun 6, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.21 (Adapted Stein & Brown method) Melting Pt (deg C): 207.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-010 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 0.007436 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016393 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 : 2.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.225E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -10.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5406 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1463 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1705 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0629 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1084 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): 7.27E-006 Pa (5.45E-008 mm Hg) Log Koa (Koawin est ): 16.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.413 Octanol/air (Koa) model: 9.98E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.3188 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.98E+005 Log Koc: 5.474 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: 6.59 (estimated) Volatilization from Water: Henry LC: 2.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.374E+008 hours (2.239E+007 days) Half-Life from Model Lake : 5.863E+009 hours (2.443E+008 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 5.12e-005 1.12 1000 Water 0.77 4.32e+003 1000 Soil 54.9 8.64e+003 1000 Sediment 44.4 3.89e+004 0 Persistence Time: 1.43e+004 hr
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