Try beta.chemspider
1-{[(4-Butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-4-phenyl-4-piperidinecarboxylic acid
CCCCc1cc(=O)oc2c1c(cc(c2)C)OCC(=O)N3CCC(CC3)(c4ccccc4)C(=O)O
InChI=1S/C28H31NO6/c1-3-4-8-20-17-25(31)35-23-16-19(2)15-22(26(20)23)34-18-24(30)29-13-11-28(12-14-29,27(32)33)21-9-6-5-7-10-21/h5-7,9-10,15-17H,3-4,8,11-14,18H2,1-2H3,(H,32,33)
YSYIHPDPLHTIRM-UHFFFAOYSA-N
CSID:2925064, http://www.chemspider.com/Chemical-Structure.2925064.html (accessed 21:20, Apr 26, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.32 (Adapted Stein & Brown method) Melting Pt (deg C): 288.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-015 (Modified Grain method) Subcooled liquid VP: 1.59E-012 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): 0.5428 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.165E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -13.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6824 Biowin2 (Non-Linear Model) : 0.8939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6940 (weeks-months) Biowin4 (Primary Survey Model) : 4.0895 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3491 Biowin6 (MITI Non-Linear Model): 0.0426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2972 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): 2.12E-010 Pa (1.59E-012 mm Hg) Log Koa (Koawin est ): 17.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+004 Octanol/air (Koa) model: 9.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 345.8132 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.270 Min Ozone Reaction: OVERALL Ozone Rate Constant = 31.589998 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 52.239 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9417 Log Koc: 3.974 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: 3.82 (estimated) Volatilization from Water: Henry LC: 4.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.039E+012 hours (1.266E+011 days) Half-Life from Model Lake : 3.315E+013 hours (1.381E+012 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.003 0.401 1000 Water 12.2 900 1000 Soil 85.9 1.8e+003 1000 Sediment 1.89 8.1e+003 0 Persistence Time: 1.66e+003 hr
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