Try beta.chemspider
- 2 of 2 defined stereocentres
1-[(6R,7S)-6-Hydroxy-5,5-dimethyl-2-nitro-6,7-dihydro-5H-thieno[3,2-b]pyran-7-yl]-2-piperidinone
O=C3N([C@@H]1c2sc(cc2OC([C@@H]1O)(C)C)[N+]([O-])=O)CCCC3
InChI=1S/C14H18N2O5S/c1-14(2)13(18)11(15-6-4-3-5-9(15)17)12-8(21-14)7-10(22-12)16(19)20/h7,11,13,18H,3-6H2,1-2H3/t11-,13-/m1/s1
QPFLGGHDOFTBOK-DGCLKSJQSA-N
CSID:8217608, http://www.chemspider.com/Chemical-Structure.8217608.html (accessed 22:54, Jun 15, 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) = -0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.69 (Adapted Stein & Brown method) Melting Pt (deg C): 205.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-012 (Modified Grain method) Subcooled liquid VP: 5.46E-010 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): 426.2 log Kow used: -0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6112e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.771E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.46 (KowWin est) Log Kaw used: -15.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4298 Biowin2 (Non-Linear Model) : 0.0488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3629 (weeks-months) Biowin4 (Primary Survey Model) : 3.5486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2089 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8243 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): 7.28E-008 Pa (5.46E-010 mm Hg) Log Koa (Koawin est ): 14.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.2 Octanol/air (Koa) model: 171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.7246 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.705000 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.821 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 : 25.89 Log Koc: 1.413 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: -0.46 (estimated) Volatilization from Water: Henry LC: 1.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.67E+013 hours (3.612E+012 days) Half-Life from Model Lake : 9.458E+014 hours (3.941E+013 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 3.75e-007 0.995 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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