Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
1-[(6bS,11aS)-5-Hydroxy-11-oxo-6b,7,8,9,10,11-hexahydro-11aH-naphtho[2',1':4,5]furo[2,3-c]azepin-11a-yl]piperidinium
O=C1NCCC[C@H]2c5c(O[C@]12[NH+]3CCCCC3)c4ccccc4c(O)c5
InChI=1S/C21H24N2O3/c24-18-13-16-17-9-6-10-22-20(25)21(17,23-11-4-1-5-12-23)26-19(16)15-8-3-2-7-14(15)18/h2-3,7-8,13,17,24H,1,4-6,9-12H2,(H,22,25)/p+1/t17-,21-/m0/s1
NNNYZVJYKZYKOE-UWJYYQICSA-O
CSID:5352858, http://www.chemspider.com/Chemical-Structure.5352858.html (accessed 15:15, May 21, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.84 (Adapted Stein & Brown method) Melting Pt (deg C): 241.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-013 (Modified Grain method) Subcooled liquid VP: 7.34E-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): 2.09 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 800.83 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 : 5.88E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.500E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -13.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7031 Biowin2 (Non-Linear Model) : 0.6185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8226 (months ) Biowin4 (Primary Survey Model) : 3.1515 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2217 Biowin6 (MITI Non-Linear Model): 0.0668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4008 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): 9.79E-009 Pa (7.34E-011 mm Hg) Log Koa (Koawin est ): 18.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 307 Octanol/air (Koa) model: 5.48E+005 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 = 310.7394 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.783 Min 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 : 2.711E+005 Log Koc: 5.433 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 = 2.940 (BCF = 871.3) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 5.88E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.869E+012 hours (7.789E+010 days) Half-Life from Model Lake : 2.039E+013 hours (8.497E+011 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 4.8e-005 0.826 1000 Water 7.09 1.44e+003 1000 Soil 81 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 3.23e+003 hr
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