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- Double-bond stereo
- 4 of 4 defined stereocentres
1-Ethyl 4-[(1R,3R,5S,6R)-8-methyl-6-{[(2Z)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl] 2-methylenesuccinate
CCOC(=O)C(=C)CC(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H](C1)N2C)OC(=O)/C(=C\C)/C
InChI=1S/C20H29NO6/c1-6-12(3)20(24)27-17-10-14-9-15(11-16(17)21(14)5)26-18(22)8-13(4)19(23)25-7-2/h6,14-17H,4,7-11H2,1-3,5H3/b12-6-/t14-,15-,16+,17-/m1/s1
WMFMZTXHTPOWMQ-XMBHZQKGSA-N
CSID:10343937, http://www.chemspider.com/Chemical-Structure.10343937.html (accessed 00:06, Jul 9, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.45 (Adapted Stein & Brown method) Melting Pt (deg C): 109.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-007 (Modified Grain method) Subcooled liquid VP: 6.12E-006 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): 123.2 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 303.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.635E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -10.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8842 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5265 (weeks-months) Biowin4 (Primary Survey Model) : 3.6992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7576 Biowin6 (MITI Non-Linear Model): 0.3283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4123 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): 0.000816 Pa (6.12E-006 mm Hg) Log Koa (Koawin est ): 13.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00368 Octanol/air (Koa) model: 9.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.227 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2635 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.618E+004 Log Koc: 4.418 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.338E-002 L/mol-sec Kb Half-Life at pH 8: 150.288 days Kb Half-Life at pH 7: 4.115 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.581 (BCF = 38.12) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 5.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.033E+009 hours (8.471E+007 days) Half-Life from Model Lake : 2.218E+010 hours (9.241E+008 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 4.95e-006 1.4 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.271 8.1e+003 0 Persistence Time: 1.77e+003 hr
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