Try beta.chemspider
- Charge
- 3 of 4 defined stereocentres
(1S,4R,14S)-4-Hydroxy-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.1~1,5~.0~7,17~.0~14,18~]nonadeca-7,9,17-triene
C[N+]1(CCc2cc(c3c4c2[C@@H]1CC[C@@]45CC[C@H](C(C5)(O3)OC)O)OC)C
InChI=1S/C21H30NO4/c1-22(2)10-7-13-11-15(24-3)19-18-17(13)14(22)5-8-20(18)9-6-16(23)21(12-20,25-4)26-19/h11,14,16,23H,5-10,12H2,1-4H3/q+1/t14-,16+,20-,21?/m0/s1
KJXIOZWUBJODKB-LXARZNCVSA-N
CSID:17466876, http://www.chemspider.com/Chemical-Structure.17466876.html (accessed 05:22, Jun 1, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.48 (Adapted Stein & Brown method) Melting Pt (deg C): 257.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-016 (Modified Grain method) Subcooled liquid VP: 2.04E-013 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): 8418 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.353E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -20.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3379 Biowin2 (Non-Linear Model) : 0.0576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9385 (months ) Biowin4 (Primary Survey Model) : 3.2262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3940 Biowin6 (MITI Non-Linear Model): 0.1597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2216 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): 2.72E-011 Pa (2.04E-013 mm Hg) Log Koa (Koawin est ): 20.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+005 Octanol/air (Koa) model: 2.79E+007 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 = 199.7979 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 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 : 423.8 Log Koc: 2.627 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: -0.23 (estimated) Volatilization from Water: Henry LC: 1.27E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.753E+018 hours (3.647E+017 days) Half-Life from Model Lake : 9.549E+019 hours (3.979E+018 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 1.12e-008 1.28 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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