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- 6 of 6 defined stereocentres
(2S,3S,3aR,6S,7R,7aR)-7-Azido-2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-6-methoxyhexahydro-2H-furo[3,2-b]pyran-3-yl pivalate
O=C1N\C=C(/C(=O)N1)[C@@H]3O[C@H]2[C@@H](OC[C@@H](OC)[C@H]2/N=[N+]=[N-])[C@H]3OC(=O)C(C)(C)C
InChI=1S/C17H23N5O7/c1-17(2,3)15(24)29-13-10(7-5-19-16(25)20-14(7)23)28-11-9(21-22-18)8(26-4)6-27-12(11)13/h5,8-13H,6H2,1-4H3,(H2,19,20,23,25)/t8-,9-,10+,11-,12-,13+/m1/s1
KBJXRRNNEPNUBG-LYUGOTMTSA-N
CSID:9340838, http://www.chemspider.com/Chemical-Structure.9340838.html (accessed 13:45, May 21, 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) = -7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 780.97 (Adapted Stein & Brown method) Melting Pt (deg C): 343.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-019 (Modified Grain method) Subcooled liquid VP: 1.08E-015 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: -7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3998.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.68E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.16 (KowWin est) Log Kaw used: -26.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4997 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1943 (months ) Biowin4 (Primary Survey Model) : 3.3019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0001 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8109 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): 1.44E-013 Pa (1.08E-015 mm Hg) Log Koa (Koawin est ): 19.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+007 Octanol/air (Koa) model: 4.3E+006 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 = 84.6648 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.516 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 4.391E-003 L/mol-sec Kb Half-Life at pH 8: 5.001 years Kb Half-Life at pH 7: 50.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -7.16 (estimated) Volatilization from Water: Henry LC: 9.68E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225E+025 hours (5.105E+023 days) Half-Life from Model Lake : 1.337E+026 hours (5.57E+024 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 2.83e-012 2.69 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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