Try beta.chemspider
9-(3,4-Dimethoxyphenyl)-10-(2-hydroxyethyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CC1(CC2=C(C(C3=C(N2CCO)CC(CC3=O)(C)C)c4ccc(c(c4)OC)OC)C(=O)C1)C
InChI=1S/C27H35NO5/c1-26(2)12-17-24(19(30)14-26)23(16-7-8-21(32-5)22(11-16)33-6)25-18(28(17)9-10-29)13-27(3,4)15-20(25)31/h7-8,11,23,29H,9-10,12-15H2,1-6H3
ACHSRVTUQWKFFI-UHFFFAOYSA-N
CSID:3017890, http://www.chemspider.com/Chemical-Structure.3017890.html (accessed 10:40, Apr 25, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.81 (Adapted Stein & Brown method) Melting Pt (deg C): 247.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-015 (Modified Grain method) Subcooled liquid VP: 9.08E-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): 0.709 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.929E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -16.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4494 Biowin2 (Non-Linear Model) : 0.0215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4417 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7692 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3953 Biowin6 (MITI Non-Linear Model): 0.0601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4754 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): 1.21E-010 Pa (9.08E-013 mm Hg) Log Koa (Koawin est ): 20.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48E+004 Octanol/air (Koa) model: 7.41E+007 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 = 251.3409 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 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 : 959.4 Log Koc: 2.982 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 = 1.625 (BCF = 42.2) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 5.87E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.124E+015 hours (8.851E+013 days) Half-Life from Model Lake : 2.317E+016 hours (9.656E+014 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 1.63e-006 0.573 1000 Water 4.21 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.24 3.89e+004 0 Persistence Time: 7.99e+003 hr
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