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- Double-bond stereo
7-({[2,3-Dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-
HRSGCYGUWHGOPY-SDQBBNPISA-N
CSID:4476644, http://www.chemspider.com/Chemical-Structure.4476644.html (accessed 08:40, Jun 5, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.66 (Adapted Stein & Brown method) Melting Pt (deg C): 180.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-012 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 334.1 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.670E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -11.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4923 Biowin2 (Non-Linear Model) : 0.7255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0822 (months ) Biowin4 (Primary Survey Model) : 3.2668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5259 Biowin6 (MITI Non-Linear Model): 0.1034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3967 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): 2.73E-008 Pa (2.05E-010 mm Hg) Log Koa (Koawin est ): 13.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 6.68 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.9008 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 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 : 29.43 Log Koc: 1.469 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.100E-004 L/mol-sec Kb Half-Life at pH 8: 104.570 years Kb Half-Life at pH 7: 1045.698 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.091 (BCF = 12.32) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.079E+009 hours (2.533E+008 days) Half-Life from Model Lake : 6.632E+010 hours (2.763E+009 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.00437 0.396 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 1.82e+003 hr
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