- 9 of 9 defined stereocentres
2-Methyl-2-propanyl (2R,6S)-2-{(2S)-2-hydroxy-2-[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl]ethyl}-6-methyl-1-piperidinecarboxylate
O=C(OC(C)(C)C)N1[C@@H](C)CCC[C@@H]1C[C@H](O)[C@@H]3[C@@H]2[C@H](CCCC2)C[C@@H]4C(=O)O[C@H]([C@H]34)C
InChI=1S/C26H43NO5/c1-15-9-8-11-18(27(15)25(30)32-26(3,4)5)14-21(28)23-19-12-7-6-10-17(19)13-20-22(23)16(2)31-24(20)29/h15-23,28H,6-14H2,1-5H3/t15-,16-,17+,18+,19-,20-,21-,22-,23-/m0/s1
CZNYSVRIEVNAIU-PKVISLJVSA-N
CSID:8679096, http://www.chemspider.com/Chemical-Structure.8679096.html (accessed 13:25, Apr 19, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.69 (Adapted Stein & Brown method) Melting Pt (deg C): 229.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-014 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.08756 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.453E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -11.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7620 Biowin2 (Non-Linear Model) : 0.7516 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2469 (months ) Biowin4 (Primary Survey Model) : 3.5976 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1617 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3758 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): 2E-009 Pa (1.5E-011 mm Hg) Log Koa (Koawin est ): 16.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+003 Octanol/air (Koa) model: 3.03E+003 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 = 82.7421 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.551 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 : 3.403E+004 Log Koc: 4.532 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 = 3.117 (BCF = 1309) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.859E+009 hours (2.858E+008 days) Half-Life from Model Lake : 7.483E+010 hours (3.118E+009 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0297 3.1 1000 Water 7.62 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 21.3 1.3e+004 0 Persistence Time: 2.71e+003 hr
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