Try beta.chemspider
3,7-Bis(4-methoxybenzoyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CC12CN(CC(C1=O)(CN(C2)C(=O)c3ccc(cc3)OC)C)C(=O)c4ccc(cc4)OC
InChI=1S/C25H28N2O5/c1-24-13-26(21(28)17-5-9-19(31-3)10-6-17)15-25(2,23(24)30)16-27(14-24)22(29)18-7-11-20(32-4)12-8-18/h5-12H,13-16H2,1-4H3
DTOCSANSBFGDOC-UHFFFAOYSA-N
CSID:917766, http://www.chemspider.com/Chemical-Structure.917766.html (accessed 18:13, May 16, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.54 (Adapted Stein & Brown method) Melting Pt (deg C): 251.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-013 (Modified Grain method) Subcooled liquid VP: 2.1E-010 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): 39.91 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.046E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -15.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8628 Biowin2 (Non-Linear Model) : 0.9421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5632 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4565 Biowin6 (MITI Non-Linear Model): 0.1148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5658 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): 2.8E-008 Pa (2.1E-010 mm Hg) Log Koa (Koawin est ): 17.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 107 Octanol/air (Koa) model: 1.5E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.6644 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1852 Log Koc: 3.268 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.794 (BCF = 6.225) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 3.49E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.505E+014 hours (1.46E+013 days) Half-Life from Model Lake : 3.824E+015 hours (1.593E+014 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 1.2e-007 1.95 1000 Water 25 4.32e+003 1000 Soil 74.9 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.85e+003 hr
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