- 3 of 3 defined stereocentres
2-Bromo-N-(4-{2-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl]ethyl}phenyl)acetamide
C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(CCN2CCc4ccc(cc4)NC(=O)CBr)C)O
InChI=1S/C24H29BrN2O2/c1-16-22-13-18-5-8-20(28)14-21(18)24(16,2)10-12-27(22)11-9-17-3-6-19(7-4-17)26-23(29)15-25/h3-8,14,16,22,28H,9-13,15H2,1-2H3,(H,26,29)/t16-,22+,24+/m0/s1
YMQJITXAROYXIT-XTZPKPCCSA-N
CSID:2300016, http://www.chemspider.com/Chemical-Structure.2300016.html (accessed 21:41, Mar 28, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.67 (Adapted Stein & Brown method) Melting Pt (deg C): 253.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-014 (Modified Grain method) Subcooled liquid VP: 1.29E-011 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): 0.2873 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.757E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -15.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5297 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6028 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8898 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2681 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8809 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): 1.72E-009 Pa (1.29E-011 mm Hg) Log Koa (Koawin est ): 20.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+003 Octanol/air (Koa) model: 1.46E+008 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 = 226.5615 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.134E+006 Log Koc: 6.055 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 = 3.130 (BCF = 1349) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 3.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.261E+014 hours (1.359E+013 days) Half-Life from Model Lake : 3.557E+015 hours (1.482E+014 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 6.59e-007 1.13 1000 Water 2.95 4.32e+003 1000 Soil 83.6 8.64e+003 1000 Sediment 13.4 3.89e+004 0 Persistence Time: 9.4e+003 hr
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