Try beta.chemspider
- 12 of 13 defined stereocentres
[(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-8,9-Dihydroxy-4,6,16,18-tetramethoxy-11-oxido-11-azahexacyclo[7.7.2.1~2,5~.0~1,10~.0~3,8~.0~13,17~]nonadec-11-en-13-yl]methyl acetate
O=C(OC[C@]46/C=[N+](/[O-])C5[C@@]3([C@H]1[C@@H]2[C@@H](OC)[C@H](C1)[C@@H](OC)C[C@]2(O)[C@]5(O)[C@@H](OC)[C@@H]34)[C@@H](OC)CC6)C
InChI=1S/C25H37NO9/c1-12(27)35-11-22-7-6-16(32-3)24-14-8-13-15(31-2)9-23(28,17(14)18(13)33-4)25(29,20(34-5)19(22)24)21(24)26(30)10-22/h10,13-21,28-29H,6-9,11H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25+/m1/s1
OQVJBVITVAWDSF-QUDCWMOVSA-N
CSID:9561307, http://www.chemspider.com/Chemical-Structure.9561307.html (accessed 21:03, Apr 25, 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) = -4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.77 (Adapted Stein & Brown method) Melting Pt (deg C): 312.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-022 (Modified Grain method) Subcooled liquid VP: 1.03E-018 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): 1e+006 log Kow used: -4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.999E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.64 (KowWin est) Log Kaw used: -26.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4398 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3588 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7075 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1004 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2531 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): 1.37E-016 Pa (1.03E-018 mm Hg) Log Koa (Koawin est ): 22.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+010 Octanol/air (Koa) model: 5.02E+009 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 = 166.6657 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.770 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -4.64 (estimated) Volatilization from Water: Henry LC: 2.74E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.762E+025 hours (1.984E+024 days) Half-Life from Model Lake : 5.195E+026 hours (2.164E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.23e-010 1.54 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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