Try beta.chemspider
[4-Chloro-2-(1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)phenoxy]acetic acid
c1cc(c(cc1Cl)C2C3=C(CCCC3=O)NC4=C2C(=O)CCC4)OCC(=O)O
InChI=1S/C21H20ClNO5/c22-11-7-8-17(28-10-18(26)27)12(9-11)19-20-13(3-1-5-15(20)24)23-14-4-2-6-16(25)21(14)19/h7-9,19,23H,1-6,10H2,(H,26,27)
PBPXEKXYTITROP-UHFFFAOYSA-N
CSID:870028, http://www.chemspider.com/Chemical-Structure.870028.html (accessed 04:30, 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) = -0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.60 (Adapted Stein & Brown method) Melting Pt (deg C): 329.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-015 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 113.9 log Kow used: -0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.088 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 : 1.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.478E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.76 (KowWin est) Log Kaw used: -16.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8006 Biowin2 (Non-Linear Model) : 0.2610 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3157 (weeks-months) Biowin4 (Primary Survey Model) : 3.4956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3506 Biowin6 (MITI Non-Linear Model): 0.0482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8696 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): 4.33E-010 Pa (3.25E-012 mm Hg) Log Koa (Koawin est ): 15.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E+003 Octanol/air (Koa) model: 891 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 = 209.0702 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 434.6 Log Koc: 2.638 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: -0.76 (estimated) Volatilization from Water: Henry LC: 1.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003E+015 hours (4.18E+013 days) Half-Life from Model Lake : 1.094E+016 hours (4.56E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.23e-005 0.74 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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