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2-Methyl-2-propanyl 2-benzyl-1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
O=C(OC(C)(C)C)N3CCC1(C(=O)N(C1)Cc2ccccc2)CC3
InChI=1S/C19H26N2O3/c1-18(2,3)24-17(23)20-11-9-19(10-12-20)14-21(16(19)22)13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3
GGDGRVBFSAZNLK-UHFFFAOYSA-N
CSID:8217853, http://www.chemspider.com/Chemical-Structure.8217853.html (accessed 10:26, May 11, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.41 (Adapted Stein & Brown method) Melting Pt (deg C): 185.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-008 (Modified Grain method) Subcooled liquid VP: 8.03E-007 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): 13.48 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.483E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -9.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6402 Biowin2 (Non-Linear Model) : 0.5915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9658 (months ) Biowin4 (Primary Survey Model) : 3.4681 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0328 Biowin6 (MITI Non-Linear Model): 0.0394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5053 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): 0.000107 Pa (8.03E-007 mm Hg) Log Koa (Koawin est ): 12.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.028 Octanol/air (Koa) model: 0.575 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.503 Mackay model : 0.692 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2511 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.242 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.967E+004 Log Koc: 4.294 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.807 (BCF = 64.05) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 1.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.601E+007 hours (2.334E+006 days) Half-Life from Model Lake : 6.111E+008 hours (2.546E+007 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.000222 4.48 1000 Water 9.76 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.46 1.3e+004 0 Persistence Time: 2.77e+003 hr
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