- 6 of 12 defined stereocentres
(1alpha,4beta,5xi,9xi,10alpha,16beta,17xi)-20-Ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,8,14-triol
CCN1C[C@]2(CC[C@@H]([C@@]34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)O)COC
InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23-/m1/s1
RBSZCNOWHDHRFZ-CFIIAAHPSA-N
CSID:2341145, http://www.chemspider.com/Chemical-Structure.2341145.html (accessed 14:48, Nov 30, 2023)
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) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.95 (Adapted Stein & Brown method) Melting Pt (deg C): 210.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-013 (Modified Grain method) Subcooled liquid VP: 2.83E-011 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): 1.487e+004 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.104E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.32 (KowWin est) Log Kaw used: -13.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5808 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7100 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2733 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0422 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): 3.77E-009 Pa (2.83E-011 mm Hg) Log Koa (Koawin est ): 14.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 795 Octanol/air (Koa) model: 42.6 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 = 117.0521 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 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 : 23.38 Log Koc: 1.369 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: 0.32 (estimated) Volatilization from Water: Henry LC: 2.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.007E+012 hours (1.669E+011 days) Half-Life from Model Lake : 4.371E+013 hours (1.821E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.000112 2.19 1000 Water 52.4 4.32e+003 1000 Soil 47.5 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.55e+003 hr
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