Try beta.chemspider
- 4 of 5 defined stereocentres
Methyl (3R,7R,8S,8aS)-6-azido-7,8-dihydroxy-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
O=C2N1[C@@H](SC[C@H]1C(=O)OC)[C@@H](O)[C@H](O)C2\N=[N+]=[N-]
InChI=1S/C9H12N4O5S/c1-18-9(17)3-2-19-8-6(15)5(14)4(11-12-10)7(16)13(3)8/h3-6,8,14-15H,2H2,1H3/t3-,4?,5+,6-,8-/m0/s1
DGBHYBVMWGMNJV-YOLDRFAWSA-N
CSID:9219580, http://www.chemspider.com/Chemical-Structure.9219580.html (accessed 15:41, Jul 7, 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) = -6.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.08 (Adapted Stein & Brown method) Melting Pt (deg C): 271.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-018 (Modified Grain method) Subcooled liquid VP: 4.6E-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: -6.86 (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: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.357E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.86 (KowWin est) Log Kaw used: -20.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3116 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9658 (weeks ) Biowin4 (Primary Survey Model) : 4.1237 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7172 Biowin6 (MITI Non-Linear Model): 0.3494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2656 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): 6.13E-013 Pa (4.6E-015 mm Hg) Log Koa (Koawin est ): 13.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.89E+006 Octanol/air (Koa) model: 6.75 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 = 109.3463 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -6.86 (estimated) Volatilization from Water: Henry LC: 1.23E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.096E+018 hours (3.373E+017 days) Half-Life from Model Lake : 8.832E+019 hours (3.68E+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 1.07e-006 2.35 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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