Try beta.chemspider
- 4 of 5 defined stereocentres
N-[(1r,3r,5r,7r)-Adamantan-2-yl]-5-bromo-N-methylnicotinamide
CN(C(=O)c1cncc(c1)Br)C2[C@H]3C[C@H]4C[C@@H]2C[C@@H](C3)C4
InChI=1S/C17H21BrN2O/c1-20(17(21)14-7-15(18)9-19-8-14)16-12-3-10-2-11(5-12)6-13(16)4-10/h7-13,16H,2-6H2,1H3/t10-,11+,12-,13+,16?
OQGVONJVEQFFMX-KZAAHDRASA-N
CSID:21262908, http://www.chemspider.com/Chemical-Structure.21262908.html (accessed 12:39, May 9, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.86 (Adapted Stein & Brown method) Melting Pt (deg C): 171.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-008 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 6.932 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.219E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -9.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5265 Biowin2 (Non-Linear Model) : 0.0707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0229 (months ) Biowin4 (Primary Survey Model) : 3.3770 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1189 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1406 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): 0.000407 Pa (3.05E-006 mm Hg) Log Koa (Koawin est ): 13.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00738 Octanol/air (Koa) model: 2.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.21 Mackay model : 0.371 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.1950 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7163 Log Koc: 3.855 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 = 1.965 (BCF = 92.23) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 6.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+008 hours (7.462E+006 days) Half-Life from Model Lake : 1.954E+009 hours (8.14E+007 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 3.97e-005 5.22 1000 Water 9.28 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.722 1.3e+004 0 Persistence Time: 2.82e+003 hr
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