Try beta.chemspider
- 5 of 5 defined stereocentres
3-Formamido-2-hydroxy-N-[(2R,3S,6S,7R,8R)-7-hydroxy-2,6,8-trimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide
O=CNc1cccc(c1O)C(=O)N[C@@H]2C(=O)O[C@H]([C@H](O)[C@H](C(=O)O[C@@H]2C)C)C
InChI=1S/C18H22N2O8/c1-8-14(22)10(3)28-18(26)13(9(2)27-17(8)25)20-16(24)11-5-4-6-12(15(11)23)19-7-21/h4-10,13-14,22-23H,1-3H3,(H,19,21)(H,20,24)/t8-,9-,10+,13+,14-/m1/s1
JRXRIJJCOQAFOC-ABPHAOMWSA-N
CSID:9864459, http://www.chemspider.com/Chemical-Structure.9864459.html (accessed 13:25, May 25, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.54 (Adapted Stein & Brown method) Melting Pt (deg C): 318.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-021 (Modified Grain method) Subcooled liquid VP: 1.29E-017 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): 163.1 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2421e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.043E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -18.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6030 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7160 (weeks-months) Biowin4 (Primary Survey Model) : 4.3167 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7930 Biowin6 (MITI Non-Linear Model): 0.2826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0702 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): 1.72E-015 Pa (1.29E-017 mm Hg) Log Koa (Koawin est ): 19.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+009 Octanol/air (Koa) model: 1.71E+007 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 = 77.7366 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.651 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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.480 (BCF = 3.018) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 1.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.771E+016 hours (4.071E+015 days) Half-Life from Model Lake : 1.066E+018 hours (4.441E+016 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0209 3.3 1000 Water 33 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.13e+003 hr
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