Try beta.chemspider
1-{[(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}-4-piperidinecarboxylic acid
Cc1c(ccc2c1oc(=O)c3c2CCCC3)OCC(=O)N4CCC(CC4)C(=O)O
InChI=1S/C22H25NO6/c1-13-18(28-12-19(24)23-10-8-14(9-11-23)21(25)26)7-6-16-15-4-2-3-5-17(15)22(27)29-20(13)16/h6-7,14H,2-5,8-12H2,1H3,(H,25,26)
CGDBPWAXLQGOPH-UHFFFAOYSA-N
CSID:1396179, http://www.chemspider.com/Chemical-Structure.1396179.html (accessed 04:13, May 8, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.10 (Adapted Stein & Brown method) Melting Pt (deg C): 257.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-013 (Modified Grain method) Subcooled liquid VP: 9.32E-011 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): 8.673 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.636E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -14.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2010 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6341 (weeks-months) Biowin4 (Primary Survey Model) : 4.1000 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6481 Biowin6 (MITI Non-Linear Model): 0.3830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6525 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): 1.24E-008 Pa (9.32E-011 mm Hg) Log Koa (Koawin est ): 17.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 241 Octanol/air (Koa) model: 1.71E+005 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 = 175.0604 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.733 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 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 : 1265 Log Koc: 3.102 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: 2.99 (estimated) Volatilization from Water: Henry LC: 3.44E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.402E+013 hours (1.417E+012 days) Half-Life from Model Lake : 3.711E+014 hours (1.546E+013 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 4.4e-006 0.0254 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.287 8.1e+003 0 Persistence Time: 1.77e+003 hr
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