Try beta.chemspider
2-(5-Bromo-2-ethoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CCOc1ccc(cc1C2N3CC4(CN2CC(C3)(C4=O)C)C)Br
InChI=1S/C18H23BrN2O2/c1-4-23-14-6-5-12(19)7-13(14)15-20-8-17(2)9-21(15)11-18(3,10-20)16(17)22/h5-7,15H,4,8-11H2,1-3H3
QNTQUNVRXYCFGM-UHFFFAOYSA-N
CSID:4085816, http://www.chemspider.com/Chemical-Structure.4085816.html (accessed 05:53, Jun 1, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.09 (Adapted Stein & Brown method) Melting Pt (deg C): 176.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-008 (Modified Grain method) Subcooled liquid VP: 2.27E-006 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): 545 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.531E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -10.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1830 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2105 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3190 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1735 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1419 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): 0.000303 Pa (2.27E-006 mm Hg) Log Koa (Koawin est ): 12.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00991 Octanol/air (Koa) model: 0.499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.442 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.9464 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.340 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5786 Log Koc: 3.762 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 = 1.000 (BCF = 9.997) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.848E+008 hours (2.436E+007 days) Half-Life from Model Lake : 6.379E+009 hours (2.658E+008 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 1.07e-005 0.778 1000 Water 18 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 0.0976 3.89e+004 0 Persistence Time: 3.64e+003 hr
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