Try beta.chemspider
- 3 of 5 defined stereocentres
(6R)-6-Hydroxy-5-methyl-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
O=C2NC1(OCCC([C@]2(O)NC1=O)C)[C@H](O)[C@@](O)(C)CO
InChI=1S/C12H20N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h6-7,15-16,19-20H,3-5H2,1-2H3,(H,13,18)(H,14,17)/t6?,7-,10-,11-,12?/m1/s1
XPLJTQKBNNSWNM-KTURNNEQSA-N
CSID:8600541, http://www.chemspider.com/Chemical-Structure.8600541.html (accessed 08:13, Apr 23, 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) = -0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.43 (Adapted Stein & Brown method) Melting Pt (deg C): 254.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-017 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 1003 log Kow used: -0.29 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.29 (KowWin est) Log Kaw used: -10.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4413 Biowin2 (Non-Linear Model) : 0.0917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0932 (months ) Biowin4 (Primary Survey Model) : 3.6084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6382 Biowin6 (MITI Non-Linear Model): 0.3369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7937 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): 2.45E-012 Pa (1.84E-014 mm Hg) Log Koa (Koawin est ): 9.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+006 Octanol/air (Koa) model: 0.00223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.152 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.6289 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 Hrs Ozone Reaction: No Ozone Reaction Estimation 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]: 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: -0.29 (estimated) Volatilization from Water: Henry LC: 1.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.401E+008 hours (3.084E+007 days) Half-Life from Model Lake : 8.074E+009 hours (3.364E+008 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 0.103 1.76 1000 Water 55.1 1.44e+003 1000 Soil 44.7 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 747 hr
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