Try beta.chemspider
2-Methyl-2-propanyl 2-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CC(C)(C)OC(=O)N1CCC2(CCCOC2)CC1
InChI=1S/C14H25NO3/c1-13(2,3)18-12(16)15-8-6-14(7-9-15)5-4-10-17-11-14/h4-11H2,1-3H3
WTQROBXLJLQQCU-UHFFFAOYSA-N
CSID:10711113, http://www.chemspider.com/Chemical-Structure.10711113.html (accessed 12:33, Apr 25, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.95 (Adapted Stein & Brown method) Melting Pt (deg C): 91.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000246 (Modified Grain method) Subcooled liquid VP: 0.00109 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): 19.64 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1120 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.209E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -7.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0097 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1552 (months ) Biowin4 (Primary Survey Model) : 3.3563 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2047 Biowin6 (MITI Non-Linear Model): 0.1436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2885 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): 0.145 Pa (0.00109 mm Hg) Log Koa (Koawin est ): 11.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E-005 Octanol/air (Koa) model: 0.0318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000745 Mackay model : 0.00165 Octanol/air (Koa) model: 0.718 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.7098 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.005 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 358.1 Log Koc: 2.554 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 = 2.051 (BCF = 112.5) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+006 hours (5.569E+004 days) Half-Life from Model Lake : 1.458E+007 hours (6.075E+005 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.00329 6.01 1000 Water 9.18 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.943 1.3e+004 0 Persistence Time: 2.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight