Try beta.chemspider
2-(5-Bromo-2-hydroxyphenyl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CC(C)C12CN3CC(C1=O)(CN(C2)C3c4cc(ccc4O)Br)C(C)C
InChI=1S/C20H27BrN2O2/c1-12(2)19-8-22-10-20(13(3)4,18(19)25)11-23(9-19)17(22)15-7-14(21)5-6-16(15)24/h5-7,12-13,17,24H,8-11H2,1-4H3
XOAWCMBYCSAJIM-UHFFFAOYSA-N
CSID:1133254, http://www.chemspider.com/Chemical-Structure.1133254.html (accessed 03:08, Jul 6, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.09 (Adapted Stein & Brown method) Melting Pt (deg C): 191.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 5.94E-008 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): 308.8 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9120.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.840E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -12.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2125 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2630 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2411 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1913 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6765 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): 7.92E-006 Pa (5.94E-008 mm Hg) Log Koa (Koawin est ): 15.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.379 Octanol/air (Koa) model: 698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.7312 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.470 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.19E+004 Log Koc: 4.857 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 = 1.589 (BCF = 38.82) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 8.03E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.472E+011 hours (6.132E+009 days) Half-Life from Model Lake : 1.605E+012 hours (6.689E+010 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 3.44e-007 0.749 1000 Water 7.05 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.184 3.89e+004 0 Persistence Time: 6.4e+003 hr
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