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2-(Diethylamino)ethyl 5-[2-(diethylamino)ethoxy]-7-oxo-7H-benzo[c]fluorene-6-carboxylate
CCN(CC)CCOc1c2ccccc2c-3c(c1C(=O)OCCN(CC)CC)C(=O)c4c3cccc4
InChI=1S/C30H36N2O4/c1-5-31(6-2)17-19-35-29-24-16-12-10-14-22(24)25-21-13-9-11-15-23(21)28(33)26(25)27(29)30(34)36-20-18-32(7-3)8-4/h9-16H,5-8,17-20H2,1-4H3
ZZNXJGITTCYTKY-UHFFFAOYSA-N
CSID:113927, http://www.chemspider.com/Chemical-Structure.113927.html (accessed 07:22, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.79 (Adapted Stein & Brown method) Melting Pt (deg C): 266.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-014 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 0.005016 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.754E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -14.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4173 Biowin2 (Non-Linear Model) : 0.0758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6694 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8506 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2082 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2295 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): 4.04E-009 Pa (3.03E-011 mm Hg) Log Koa (Koawin est ): 20.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 743 Octanol/air (Koa) model: 1.77E+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 = 232.8862 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.022E+006 Log Koc: 6.009 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.081 (BCF = 1206) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 3.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.818E+013 hours (1.591E+012 days) Half-Life from Model Lake : 4.165E+014 hours (1.735E+013 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 1.93e-006 1.1 1000 Water 1.2 4.32e+003 1000 Soil 60.7 8.64e+003 1000 Sediment 38.1 3.89e+004 0 Persistence Time: 1.3e+004 hr
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