Try beta.chemspider
- Charge
- 2 of 5 defined stereocentres
(1R,5S)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane
CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3)C
InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21?
OEXHQOGQTVQTAT-BZQJJPTISA-N
CSID:571433, http://www.chemspider.com/Chemical-Structure.571433.html (accessed 11:44, Apr 24, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.98 (Adapted Stein & Brown method) Melting Pt (deg C): 243.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-015 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 3.151e+004 log Kow used: -0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.399E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -17.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1049 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7118 (weeks-months) Biowin4 (Primary Survey Model) : 3.6628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3662 Biowin6 (MITI Non-Linear Model): 0.1739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3776 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): 2.12E-010 Pa (1.59E-012 mm Hg) Log Koa (Koawin est ): 16.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+004 Octanol/air (Koa) model: 2.18E+004 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 = 73.4373 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.748 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 : 2473 Log Koc: 3.393 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.286E-003 L/mol-sec Kb Half-Life at pH 8: 9.609 years Kb Half-Life at pH 7: 96.093 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.70 (estimated) Volatilization from Water: Henry LC: 5.5E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.941E+016 hours (8.088E+014 days) Half-Life from Model Lake : 2.117E+017 hours (8.823E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7e-007 3.49 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight