Try beta.chemspider
- 9 of 12 defined stereocentres
(14alpha,16beta)-20-Ethyl-1,16-dimethoxyaconitane-8,14-diol
CCN1C[C@@H]2CCC(C34[C@@H]2CC([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC
InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11-,12+,13+,14+,15?,16-,17?,18+,19-,20+,21-,22?/m0/s1
VCOQRRVEIUTMFC-FJGDUCAASA-N
CSID:17466653, http://www.chemspider.com/Chemical-Structure.17466653.html (accessed 05:54, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.77 (Adapted Stein & Brown method) Melting Pt (deg C): 189.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-011 (Modified Grain method) Subcooled liquid VP: 2.28E-009 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): 3119 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4134.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.944E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -12.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5413 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8285 (months ) Biowin4 (Primary Survey Model) : 2.8181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0969 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8273 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): 3.04E-007 Pa (2.28E-009 mm Hg) Log Koa (Koawin est ): 13.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87 Octanol/air (Koa) model: 21.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.1455 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.059 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (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 = 0.326 (BCF = 2.121) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 6.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.874E+011 hours (7.809E+009 days) Half-Life from Model Lake : 2.045E+012 hours (8.519E+010 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 2.91e-005 2.12 1000 Water 38.1 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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