Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1S,5S)-3-(2,2-Dicyclohexyl-2-hydroxyethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
C[N+]1([C@H]2CC[C@H]1CC(C2)CC(C3CCCCC3)(C4CCCCC4)O)C
InChI=1S/C23H42NO/c1-24(2)21-13-14-22(24)16-18(15-21)17-23(25,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h18-22,25H,3-17H2,1-2H3/q+1/t21-,22-/m0/s1
FTAJHOFZIHLTCC-VXKWHMMOSA-N
CSID:13136571, http://www.chemspider.com/Chemical-Structure.13136571.html (accessed 08:04, May 5, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.64 (Adapted Stein & Brown method) Melting Pt (deg C): 242.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-015 (Modified Grain method) Subcooled liquid VP: 1.89E-012 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): 54.83 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.910E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -13.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3977 Biowin2 (Non-Linear Model) : 0.0250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2167 (months ) Biowin4 (Primary Survey Model) : 3.1914 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1221 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5519 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): 2.52E-010 Pa (1.89E-012 mm Hg) Log Koa (Koawin est ): 15.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+004 Octanol/air (Koa) model: 1.22E+003 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 = 86.6552 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.481 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.713E+004 Log Koc: 4.987 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 = 0.500 (BCF = 3.162) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 1.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.676E+011 hours (3.615E+010 days) Half-Life from Model Lake : 9.464E+012 hours (3.944E+011 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.00538 2.96 1000 Water 16.1 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.2e+003 hr
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