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Ethyl 8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylate
CCOC(=O)C1CSC2(N1)CCC(CC2)c3ccccc3
InChI=1S/C17H23NO2S/c1-2-20-16(19)15-12-21-17(18-15)10-8-14(9-11-17)13-6-4-3-5-7-13/h3-7,14-15,18H,2,8-12H2,1H3
ACPAYMKCIDWDHT-UHFFFAOYSA-N
CSID:2786619, http://www.chemspider.com/Chemical-Structure.2786619.html (accessed 22:58, Jun 15, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.34 (Adapted Stein & Brown method) Melting Pt (deg C): 156.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-007 (Modified Grain method) Subcooled liquid VP: 7.71E-006 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): 23.27 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.056 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-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.993E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -4.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9290 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4239 (weeks-months) Biowin4 (Primary Survey Model) : 3.4622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4403 Biowin6 (MITI Non-Linear Model): 0.2032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1035 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): 0.00103 Pa (7.71E-006 mm Hg) Log Koa (Koawin est ): 9.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00292 Octanol/air (Koa) model: 0.000378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0954 Mackay model : 0.189 Octanol/air (Koa) model: 0.0294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7126 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.431 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6370 Log Koc: 3.804 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.635 (BCF = 431.2) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 3.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3020 hours (125.8 days) Half-Life from Model Lake : 3.309E+004 hours (1379 days) Removal In Wastewater Treatment: Total removal: 46.90 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.43 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.108 2.86 1000 Water 15.7 900 1000 Soil 76.2 1.8e+003 1000 Sediment 7.98 8.1e+003 0 Persistence Time: 1.17e+003 hr
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