Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
2-Methyl-2-propanyl (2S,6S)-2-methyl-6-{(E)-2-[(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl]vinyl}-1-piperidinecarboxylate
O=C(OC(C)(C)C)N1[C@@H](C)CCC[C@H]1/C=C/[C@@H]3[C@@H]2[C@H](CCCC2)C[C@@H]4C(=O)O[C@H]([C@H]34)C
InChI=1S/C26H41NO4/c1-16-9-8-11-19(27(16)25(29)31-26(3,4)5)13-14-21-20-12-7-6-10-18(20)15-22-23(21)17(2)30-24(22)28/h13-14,16-23H,6-12,15H2,1-5H3/b14-13+/t16-,17-,18+,19-,20-,21+,22-,23+/m0/s1
QNYKAHUMLTWFJY-FJLRRJMLSA-N
CSID:9491369, http://www.chemspider.com/Chemical-Structure.9491369.html (accessed 09:04, May 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.55 (Adapted Stein & Brown method) Melting Pt (deg C): 205.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-010 (Modified Grain method) Subcooled liquid VP: 1.87E-008 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): 0.008426 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.537E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -6.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6119 Biowin2 (Non-Linear Model) : 0.5610 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1267 (months ) Biowin4 (Primary Survey Model) : 3.4942 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0677 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5157 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): 2.49E-006 Pa (1.87E-008 mm Hg) Log Koa (Koawin est ): 13.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2 Octanol/air (Koa) model: 2.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.5252 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 130.1252 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.048 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.986 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.804E+005 Log Koc: 5.833 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 = 4.136 (BCF = 1.367e+004) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 4.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.79E+005 hours (1.162E+004 days) Half-Life from Model Lake : 3.044E+006 hours (1.268E+005 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.0113 1.05 1000 Water 2.28 1.44e+003 1000 Soil 34.7 2.88e+003 1000 Sediment 63 1.3e+004 0 Persistence Time: 4.19e+003 hr
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