Try beta.chemspider
- 12 of 13 defined stereocentres
(1alpha,6alpha,14alpha,16beta)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol
O[C@@H]4[C@]52[C@@H]1C[C@H]6[C@H](O)[C@@H]1[C@@](O)([C@@H]3C5N(CC)C[C@]([C@H]2[C@H]3OC)(COC)CC4)C[C@@H]6OC
InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23-,24+/m1/s1
XRARAKHBJHWUHW-QVUBZLTISA-N
CSID:8178798, http://www.chemspider.com/Chemical-Structure.8178798.html (accessed 12:25, Jun 10, 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.24 (Adapted Stein & Brown method) Melting Pt (deg C): 219.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-014 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 5.025e+004 log Kow used: -0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8284e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.786E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -15.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9424 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6349 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6978 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1786 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2196 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): 8.09E-010 Pa (6.07E-012 mm Hg) Log Koa (Koawin est ): 15.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+003 Octanol/air (Koa) model: 526 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 = 128.4357 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 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]: 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: -0.52 (estimated) Volatilization from Water: Henry LC: 3.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.55E+014 hours (1.479E+013 days) Half-Life from Model Lake : 3.873E+015 hours (1.614E+014 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 6.57e-006 2 1000 Water 53.7 4.32e+003 1000 Soil 46.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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