3,7-Diisopropyl-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CC(C)N1CC2(CN(CC(C1)(C2=O)c3ccccc3)C(C)C)c4ccccc4
InChI=1S/C25H32N2O/c1-19(2)26-15-24(21-11-7-5-8-12-21)17-27(20(3)4)18-25(16-26,23(24)28)22-13-9-6-10-14-22/h5-14,19-20H,15-18H2,1-4H3
IWVMRXYRDSAPBR-UHFFFAOYSA-N
CSID:486254, http://www.chemspider.com/Chemical-Structure.486254.html (accessed 14:40, Apr 19, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.26 (Adapted Stein & Brown method) Melting Pt (deg C): 194.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-009 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 4.652 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.239E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -11.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0529 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4548 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4092 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2634 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0220 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): 3.24E-005 Pa (2.43E-007 mm Hg) Log Koa (Koawin est ): 16.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0926 Octanol/air (Koa) model: 3.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.77 Mackay model : 0.881 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 312.8494 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.616 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.614E+005 Log Koc: 5.749 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 = 2.880 (BCF = 759.2) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 8.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.345E+010 hours (5.602E+008 days) Half-Life from Model Lake : 1.467E+011 hours (6.111E+009 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 7.5e-007 0.821 1000 Water 3.41 4.32e+003 1000 Soil 89.2 8.64e+003 1000 Sediment 7.42 3.89e+004 0 Persistence Time: 8.78e+003 hr
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