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- 5 of 5 defined stereocentres
Methyl (6R)-2,6-anhydro-5-azido-3,5-dideoxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](hydroxy)methyl]-L-threo-hex-2-enonate
[N-]=[N+]=N/[C@@H]2[C@@H](O)/C=C(\O[C@H]2[C@H](O)[C@@H]1OC(OC1)(C)C)C(=O)OC
InChI=1S/C13H19N3O7/c1-13(2)21-5-8(23-13)10(18)11-9(15-16-14)6(17)4-7(22-11)12(19)20-3/h4,6,8-11,17-18H,5H2,1-3H3/t6-,8+,9+,10+,11+/m0/s1
QEUOXIPZDYKYOS-GWAIUBNMSA-N
CSID:8719701, http://www.chemspider.com/Chemical-Structure.8719701.html (accessed 22:52, Apr 26, 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) = -6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.71 (Adapted Stein & Brown method) Melting Pt (deg C): 261.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-017 (Modified Grain method) Subcooled liquid VP: 2.7E-014 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: -6.21 (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: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.073E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.21 (KowWin est) Log Kaw used: -20.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1441 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6912 (weeks-months) Biowin4 (Primary Survey Model) : 3.6764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4845 Biowin6 (MITI Non-Linear Model): 0.0746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7105 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): 3.6E-012 Pa (2.7E-014 mm Hg) Log Koa (Koawin est ): 14.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+005 Octanol/air (Koa) model: 50.4 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 = 96.3954 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.332 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]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -6.21 (estimated) Volatilization from Water: Henry LC: 7.36E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+019 hours (6.024E+017 days) Half-Life from Model Lake : 1.577E+020 hours (6.572E+018 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 6.09e-008 1.72 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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