Diethyl 2,2'-(3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-diyl)diacetate
CCOC(=O)CC12CN(CC(C1=O)(CN(C2)C)CC(=O)OCC)C
InChI=1S/C17H28N2O5/c1-5-23-13(20)7-16-9-18(3)11-17(15(16)22,12-19(4)10-16)8-14(21)24-6-2/h5-12H2,1-4H3
VDCREDRRGMYFQC-UHFFFAOYSA-N
CSID:476149, http://www.chemspider.com/Chemical-Structure.476149.html (accessed 15:47, Mar 28, 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.94 (Adapted Stein & Brown method) Melting Pt (deg C): 147.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-007 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 2.903e+004 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 7.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.278E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -14.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1623 Biowin2 (Non-Linear Model) : 0.1180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7710 (months ) Biowin4 (Primary Survey Model) : 2.9094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7484 Biowin6 (MITI Non-Linear Model): 0.5706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7247 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 14.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.6161 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.941 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 100.7 Log Koc: 2.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.649E-003 L/mol-sec Kb Half-Life at pH 8: 2.871 years Kb Half-Life at pH 7: 28.712 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.46 (estimated) Volatilization from Water: Henry LC: 7.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.47E+013 hours (6.124E+011 days) Half-Life from Model Lake : 1.603E+014 hours (6.681E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.87e-010 0.931 1000 Water 47.5 1.44e+003 1000 Soil 52.4 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 1.21e+003 hr
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