Try beta.chemspider
- 4 of 4 defined stereocentres
(3S,6S,7R,8R)-8-Butyl-3-{[(3-hydroxy-4-methoxy-2-pyridinyl)carbonyl]amino}-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate
O=C1O[C@H]([C@H](OC(=O)CC(C)C)[C@H](C(=O)OC[C@@H]1NC(=O)c2nccc(OC)c2O)CCCC)C
InChI=1S/C24H34N2O9/c1-6-7-8-15-21(35-18(27)11-13(2)3)14(4)34-24(31)16(12-33-23(15)30)26-22(29)19-20(28)17(32-5)9-10-25-19/h9-10,13-16,21,28H,6-8,11-12H2,1-5H3,(H,26,29)/t14-,15+,16-,21-/m0/s1
XLXPZKRUIFEIJS-YJXLLHPSSA-N
CSID:9159043, http://www.chemspider.com/Chemical-Structure.9159043.html (accessed 19:47, Jul 1, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.79 (Adapted Stein & Brown method) Melting Pt (deg C): 311.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-018 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 0.4137 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.681E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -17.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4464 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5551 (weeks-months) Biowin4 (Primary Survey Model) : 4.3937 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8596 Biowin6 (MITI Non-Linear Model): 0.3772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7530 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): 5.07E-013 Pa (3.8E-015 mm Hg) Log Koa (Koawin est ): 21.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92E+006 Octanol/air (Koa) model: 4.08E+008 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 = 33.1375 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.873 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 : 7.162E+004 Log Koc: 4.855 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 = 2.251 (BCF = 178.3) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 9.95E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.309E+016 hours (5.452E+014 days) Half-Life from Model Lake : 1.428E+017 hours (5.948E+015 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.000413 7.75 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.77 8.1e+003 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight