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1-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-oxocyclohexanecarboxylate
[O-]C(=O)C4(NC(=O)OCC3c1ccccc1c2c3cccc2)CCC(=O)CC4
InChI=1S/C22H21NO5/c24-14-9-11-22(12-10-14,20(25)26)23-21(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-13H2,(H,23,27)(H,25,26)/p-1
SHBYYFRMCILKOK-UHFFFAOYSA-M
CSID:5348636, http://www.chemspider.com/Chemical-Structure.5348636.html (accessed 09:18, Jun 5, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.09 (Adapted Stein & Brown method) Melting Pt (deg C): 236.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-012 (Modified Grain method) Subcooled liquid VP: 1.37E-009 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): 3.836 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.292E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -14.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5967 Biowin2 (Non-Linear Model) : 0.0890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3692 (weeks-months) Biowin4 (Primary Survey Model) : 3.6353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0907 Biowin6 (MITI Non-Linear Model): 0.0455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0021 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): 1.83E-007 Pa (1.37E-009 mm Hg) Log Koa (Koawin est ): 17.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.4 Octanol/air (Koa) model: 1.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0980 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.411 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4502 Log Koc: 3.653 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 2.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.224E+013 hours (1.76E+012 days) Half-Life from Model Lake : 4.608E+014 hours (1.92E+013 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 2.2e-007 8.82 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.176 8.1e+003 0 Persistence Time: 1.72e+003 hr
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