Try beta.chemspider
- 2 of 4 defined stereocentres
Methyl 3-[(3R,3aR)-2,7a-diacetoxy-5-oxooctahydrofuro[2,3-c]pyridin-3-yl]propanoate
O=C1NCC2(OC(=O)C)OC(OC(=O)C)[C@@H]([C@H]2C1)CCC(=O)OC
InChI=1S/C15H21NO8/c1-8(17)22-14-10(4-5-13(20)21-3)11-6-12(19)16-7-15(11,24-14)23-9(2)18/h10-11,14H,4-7H2,1-3H3,(H,16,19)/t10-,11-,14?,15?/m1/s1
NFQDWESTWLLRER-ASNHAOSHSA-N
CSID:9396648, http://www.chemspider.com/Chemical-Structure.9396648.html (accessed 00:57, Jun 16, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.37 (Adapted Stein & Brown method) Melting Pt (deg C): 177.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-008 (Modified Grain method) Subcooled liquid VP: 4.55E-007 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): 4394 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2036e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.234E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -16.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7855 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5861 (weeks-months) Biowin4 (Primary Survey Model) : 4.0815 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0945 Biowin6 (MITI Non-Linear Model): 0.8940 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1161 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): 6.07E-005 Pa (4.55E-007 mm Hg) Log Koa (Koawin est ): 17.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0495 Octanol/air (Koa) model: 2.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.641 Mackay model : 0.798 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8971 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.83 Log Koc: 1.798 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.186E-002 L/mol-sec Kb Half-Life at pH 8: 111.635 days Kb Half-Life at pH 7: 3.056 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.22 (estimated) Volatilization from Water: Henry LC: 3.91E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.775E+015 hours (1.156E+014 days) Half-Life from Model Lake : 3.027E+016 hours (1.261E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.81e-011 4.29 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 987 hr
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