Try beta.chemspider
[9-(3,4-Dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl]acetic acid
CC1(CC2=C(C(C3=C(N2CC(=O)O)CC(CC3=O)(C)C)c4ccc(c(c4)OC)OC)C(=O)C1)C
InChI=1S/C27H33NO6/c1-26(2)10-16-24(18(29)12-26)23(15-7-8-20(33-5)21(9-15)34-6)25-17(28(16)14-22(31)32)11-27(3,4)13-19(25)30/h7-9,23H,10-14H2,1-6H3,(H,31,32)
FJYSJACZCHMQAV-UHFFFAOYSA-N
CSID:975655, http://www.chemspider.com/Chemical-Structure.975655.html (accessed 02:51, Jul 7, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.85 (Adapted Stein & Brown method) Melting Pt (deg C): 333.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-016 (Modified Grain method) Subcooled liquid VP: 6.13E-013 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): 0.1681 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018877 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 : 1.79E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.247E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -16.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3567 Biowin2 (Non-Linear Model) : 0.0111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6154 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0051 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3243 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4474 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): 8.17E-011 Pa (6.13E-013 mm Hg) Log Koa (Koawin est ): 18.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.67E+004 Octanol/air (Koa) model: 3.94E+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 = 243.5307 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 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 : 869.5 Log Koc: 2.939 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: 2.07 (estimated) Volatilization from Water: Henry LC: 1.79E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.073E+014 hours (2.947E+013 days) Half-Life from Model Lake : 7.716E+015 hours (3.215E+014 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 3.1e-005 0.584 1000 Water 21.5 4.32e+003 1000 Soil 78.4 8.64e+003 1000 Sediment 0.0953 3.89e+004 0 Persistence Time: 3.2e+003 hr
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