Try beta.chemspider
{4-[(3-Pentyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl}acetic acid
FC(F)(F)c3cc(cc(c3Oc1cc2c(cc1)ncc2CCCCC)C(F)(F)F)CC(=O)O
InChI=1S/C23H21F6NO3/c1-2-3-4-5-14-12-30-19-7-6-15(11-16(14)19)33-21-17(22(24,25)26)8-13(10-20(31)32)9-18(21)23(27,28)29/h6-9,11-12,30H,2-5,10H2,1H3,(H,31,32)
MZDXFXOYPDSTIV-UHFFFAOYSA-N
CSID:8381105, http://www.chemspider.com/Chemical-Structure.8381105.html (accessed 14:42, May 20, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.37 (Adapted Stein & Brown method) Melting Pt (deg C): 223.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-011 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 0.002081 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6086e-005 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 : 4.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.461E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -8.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0963 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5822 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2106 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1290 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0654 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): 8.8E-007 Pa (6.6E-009 mm Hg) Log Koa (Koawin est ): 15.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41 Octanol/air (Koa) model: 2.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.5856 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 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 : 2.603E+006 Log Koc: 6.415 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: 7.14 (estimated) Volatilization from Water: Henry LC: 4.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.092E+007 hours (1.288E+006 days) Half-Life from Model Lake : 3.373E+008 hours (1.405E+007 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.0031 1.24 1000 Water 0.74 4.32e+003 1000 Soil 45.9 8.64e+003 1000 Sediment 53.4 3.89e+004 0 Persistence Time: 1.2e+004 hr
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