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- 5 of 5 defined stereocentres
(6R)-2,6-Anhydro-5-(carboxyamino)-6-[(1S,2S)-3-cyano-1,2-dihydroxypropyl]-3,5-dideoxy-L-threo-hex-2-enonic acid
C1=C(O[C@H]([C@@H]([C@H]1O)NC(=O)O)[C@H]([C@H](CC#N)O)O)C(=O)O
InChI=1S/C11H14N2O8/c12-2-1-4(14)8(16)9-7(13-11(19)20)5(15)3-6(21-9)10(17)18/h3-5,7-9,13-16H,1H2,(H,17,18)(H,19,20)/t4-,5-,7+,8-,9+/m0/s1
BOLPIVYOXAHTIJ-YIWGLCCPSA-N
CSID:4437742, http://www.chemspider.com/Chemical-Structure.4437742.html (accessed 23:58, May 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) = -5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.73 (Adapted Stein & Brown method) Melting Pt (deg C): 240.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-015 (Modified Grain method) Subcooled liquid VP: 2.15E-013 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): 1e+006 log Kow used: -5.54 (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: Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.056E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.54 (KowWin est) Log Kaw used: -23.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1122 Biowin2 (Non-Linear Model) : 0.9807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2847 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1107 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5423 Biowin6 (MITI Non-Linear Model): 0.1135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9030 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.87E-011 Pa (2.15E-013 mm Hg) Log Koa (Koawin est ): 18.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+005 Octanol/air (Koa) model: 5.68E+005 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 = 103.4606 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.241 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -5.54 (estimated) Volatilization from Water: Henry LC: 3.05E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.337E+022 hours (1.391E+021 days) Half-Life from Model Lake : 3.641E+023 hours (1.517E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.09e-012 1.64 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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