Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(19alpha)-16-(Methoxycarbonyl)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium
C[C@H]1[C@H]2C[n+]3ccc4c5ccccc5[nH]c4c3C[C@@H]2C(=CO1)C(=O)OC
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
WYTGDNHDOZPMIW-VBNZEHGJSA-O
CSID:66109, http://www.chemspider.com/Chemical-Structure.66109.html (accessed 16:04, May 23, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.80 (Adapted Stein & Brown method) Melting Pt (deg C): 204.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-010 (Modified Grain method) Subcooled liquid VP: 7.45E-008 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): 0.5154 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.367E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -10.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2289 Biowin2 (Non-Linear Model) : 0.0671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3488 (weeks-months) Biowin4 (Primary Survey Model) : 3.3859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0822 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4558 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): 9.93E-006 Pa (7.45E-008 mm Hg) Log Koa (Koawin est ): 13.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.302 Octanol/air (Koa) model: 19.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.2261 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.022E+004 Log Koc: 4.010 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.981 (BCF = 95.72) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 9.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.167E+009 hours (4.861E+007 days) Half-Life from Model Lake : 1.273E+010 hours (5.303E+008 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.000119 1.05 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.805 8.1e+003 0 Persistence Time: 1.84e+003 hr
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