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Ethyl 6-acetamido-6,7-dihydro-5H-dibenzo[a,c][7]annulene-6-carboxylate
CCOC(=O)C1(Cc2ccccc2-c3ccccc3C1)NC(=O)C
InChI=1S/C20H21NO3/c1-3-24-19(23)20(21-14(2)22)12-15-8-4-6-10-17(15)18-11-7-5-9-16(18)13-20/h4-11H,3,12-13H2,1-2H3,(H,21,22)
ADSDUGZAEUFXEI-UHFFFAOYSA-N
CSID:4402196, http://www.chemspider.com/Chemical-Structure.4402196.html (accessed 07:57, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.82 (Adapted Stein & Brown method) Melting Pt (deg C): 210.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-010 (Modified Grain method) Subcooled liquid VP: 3.5E-008 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): 0.2094 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.600E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -9.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9033 Biowin2 (Non-Linear Model) : 0.9902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2087 (months ) Biowin4 (Primary Survey Model) : 3.5250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2926 Biowin6 (MITI Non-Linear Model): 0.1302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0343 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): 4.67E-006 Pa (3.5E-008 mm Hg) Log Koa (Koawin est ): 13.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.643 Octanol/air (Koa) model: 12.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8150 E-12 cm3/molecule-sec Half-Life = 0.600 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.205 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.333E+004 Log Koc: 4.523 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.474 (BCF = 297.9) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 6.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.698E+008 hours (7.076E+006 days) Half-Life from Model Lake : 1.853E+009 hours (7.719E+007 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.00103 14.4 1000 Water 8.35 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.35 1.3e+004 0 Persistence Time: 2.95e+003 hr
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