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2-Methyl-2-propanyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CC(C)(C)OC(=O)N1C2CCC1C(=O)NC2
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-5-8(13)9(14)12-6-7/h7-8H,4-6H2,1-3H3,(H,12,14)
OXGZIGAYYGRTHO-UHFFFAOYSA-N
CSID:12284023, http://www.chemspider.com/Chemical-Structure.12284023.html (accessed 04:35, Apr 26, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.39 (Adapted Stein & Brown method) Melting Pt (deg C): 145.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-006 (Modified Grain method) Subcooled liquid VP: 4.81E-005 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): 6491 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.321E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -7.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7456 Biowin2 (Non-Linear Model) : 0.8548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3861 (weeks-months) Biowin4 (Primary Survey Model) : 3.7669 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2750 Biowin6 (MITI Non-Linear Model): 0.1426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5859 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): 0.00641 Pa (4.81E-005 mm Hg) Log Koa (Koawin est ): 7.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000468 Octanol/air (Koa) model: 2.41E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0166 Mackay model : 0.0361 Octanol/air (Koa) model: 0.00192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.8623 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 219 Log Koc: 2.340 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.576E-024 L/mol-sec Kb Half-Life at pH 8: 2.561E+021 years Kb Half-Life at pH 7: 2.561E+022 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.81 (estimated) Volatilization from Water: Henry LC: 1.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.47E+005 hours (2.279E+004 days) Half-Life from Model Lake : 5.968E+006 hours (2.487E+005 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0209 6.44 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 998 hr
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