- 11 of 12 defined stereocentres
(1alpha,14alpha,16beta)-20-Ethyl-14,16-dimethoxy-4-methylaconitane-1,8-diol
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)C
InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(25)23-13-8-12-15(27-3)10-22(26,18(13)19(12)28-4)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1
PEUHZLSMLRCFJM-JPAZAREGSA-N
CSID:17465163, http://www.chemspider.com/Chemical-Structure.17465163.html (accessed 12:05, Mar 29, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.25 (Adapted Stein & Brown method) Melting Pt (deg C): 191.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-011 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 1048 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1828.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.352E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -12.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7319 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5854 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6445 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1108 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2805 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): 2.05E-007 Pa (1.54E-009 mm Hg) Log Koa (Koawin est ): 14.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.6 Octanol/air (Koa) model: 45.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.9555 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.33 Log Koc: 1.091 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 = 0.676 (BCF = 4.739) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 8.06E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.437E+011 hours (5.989E+009 days) Half-Life from Model Lake : 1.568E+012 hours (6.534E+010 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 3.21e-005 2.23 1000 Water 29.3 4.32e+003 1000 Soil 70.6 8.64e+003 1000 Sediment 0.095 3.89e+004 0 Persistence Time: 2.52e+003 hr
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