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5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-methoxybenzoic acid
CCN1C2=C(C(C3=C1CC(CC3=O)(C)C)c4ccc(c(c4)C(=O)O)OC)C(=O)CC(C2)(C)C
InChI=1S/C27H33NO5/c1-7-28-17-11-26(2,3)13-19(29)23(17)22(24-18(28)12-27(4,5)14-20(24)30)15-8-9-21(33-6)16(10-15)25(31)32/h8-10,22H,7,11-14H2,1-6H3,(H,31,32)
GIAPOHLBTXPBKO-UHFFFAOYSA-N
CSID:867684, http://www.chemspider.com/Chemical-Structure.867684.html (accessed 18:49, Jul 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.14 (Adapted Stein & Brown method) Melting Pt (deg C): 254.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-013 (Modified Grain method) Subcooled liquid VP: 1.33E-010 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): 0.04305 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.755E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -15.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3365 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4322 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5733 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3725 Biowin6 (MITI Non-Linear Model): 0.0473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5466 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): 1.77E-008 Pa (1.33E-010 mm Hg) Log Koa (Koawin est ): 20.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 169 Octanol/air (Koa) model: 2.19E+008 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 = 210.4910 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs 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 : 2116 Log Koc: 3.325 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 = 0.750 (BCF = 5.623) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 5.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.279E+014 hours (9.495E+012 days) Half-Life from Model Lake : 2.486E+015 hours (1.036E+014 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 8.29e-008 0.631 1000 Water 2.35 4.32e+003 1000 Soil 75.9 8.64e+003 1000 Sediment 21.7 3.89e+004 0 Persistence Time: 1.04e+004 hr
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