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Ethyl 4'-(propionylamino)-1'H-spiro[cyclohexane-1,2'-naphthalene]-3'-carboxylate
CCC(=O)NC1=C(C2(CCCCC2)Cc3c1cccc3)C(=O)OCC
InChI=1S/C21H27NO3/c1-3-17(23)22-19-16-11-7-6-10-15(16)14-21(12-8-5-9-13-21)18(19)20(24)25-4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,22,23)
GWALTLHPLMEJIS-UHFFFAOYSA-N
CSID:655808, http://www.chemspider.com/Chemical-Structure.655808.html (accessed 17:46, May 16, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.87 (Adapted Stein & Brown method) Melting Pt (deg C): 206.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-010 (Modified Grain method) Subcooled liquid VP: 5.89E-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): 0.3195 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.605 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.900E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -9.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8401 Biowin2 (Non-Linear Model) : 0.9778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2436 (months ) Biowin4 (Primary Survey Model) : 3.5675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4098 Biowin6 (MITI Non-Linear Model): 0.2379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1049 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): 7.85E-006 Pa (5.89E-008 mm Hg) Log Koa (Koawin est ): 14.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.382 Octanol/air (Koa) model: 102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.2618 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.900 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.988E+004 Log Koc: 4.601 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.212 (BCF = 1630) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 7.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.535E+008 hours (6.394E+006 days) Half-Life from Model Lake : 1.674E+009 hours (6.975E+007 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.000569 4.02 1000 Water 5.85 1.44e+003 1000 Soil 72.9 2.88e+003 1000 Sediment 21.3 1.3e+004 0 Persistence Time: 3.59e+003 hr
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