- Double-bond stereo
- 5 of 5 defined stereocentres
[(1R,7aR)-1-{[(2Z)-2-Methyl-2-butenoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxotetrahydro-3-furancarboxylate (non-preferred name)
C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]3([C@@H](C(=O)O[C@@H]3C)C)O
InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5-/t12-,13-,15-,16-,20+/m1/s1
LZKFLVDOCDILCY-CYSCPGKSSA-N
CSID:4445051, http://www.chemspider.com/Chemical-Structure.4445051.html (accessed 11:20, Mar 28, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.01 (Adapted Stein & Brown method) Melting Pt (deg C): 189.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method) Subcooled liquid VP: 5.34E-010 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): 1034 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14875 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.107E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -11.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6936 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2834 (weeks-months) Biowin4 (Primary Survey Model) : 3.5255 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7280 Biowin6 (MITI Non-Linear Model): 0.2353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6990 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): 7.12E-008 Pa (5.34E-010 mm Hg) Log Koa (Koawin est ): 13.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.1 Octanol/air (Koa) model: 4.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.9640 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.802 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min 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 : 1347 Log Koc: 3.129 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 = 0.671 (BCF = 4.685) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 8.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.358E+010 hours (5.659E+008 days) Half-Life from Model Lake : 1.482E+011 hours (6.174E+009 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00174 0.407 1000 Water 27.8 900 1000 Soil 72.1 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.25e+003 hr
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