Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(5S)-4,5-Anhydro-5-[(2E)-2-buten-2-yl]-1,2-dideoxy-2-[(1E,3E,6E)-8-(5,6-dimethoxy-3-methyl-4-oxo-1,4-dihydro-2-pyridinyl)-2,6-dimethyl-1,3,6-octatrien-1-yl]-4-methyl-D-xylitol
C/C=C(\C)/[C@H]1[C@](O1)(C)[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/Cc2c(c(=O)c(c([nH]2)OC)OC)C)/C)O
InChI=1S/C28H41NO5/c1-10-19(4)26-28(7,34-26)25(31)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(30)24(32-8)27(29-22)33-9/h10-11,13-14,16,20,25-26,31H,12,15H2,1-9H3,(H,29,30)/b13-11+,17-14+,18-16+,19-10+/t20-,25-,26+,28+/m1/s1
LRGJSNFJKBTWRV-HUAMIONUSA-N
CSID:17284176, http://www.chemspider.com/Chemical-Structure.17284176.html (accessed 09:12, May 29, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.73 (Adapted Stein & Brown method) Melting Pt (deg C): 240.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-014 (Modified Grain method) Subcooled liquid VP: 2.68E-012 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): 0.2235 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1231.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.471E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -11.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3836 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0807 (months ) Biowin4 (Primary Survey Model) : 3.1351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2622 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6758 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): 3.57E-010 Pa (2.68E-012 mm Hg) Log Koa (Koawin est ): 16.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+003 Octanol/air (Koa) model: 1.79E+004 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 = 526.3750 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.630 Min Ozone Reaction: OVERALL Ozone Rate Constant = 204.024994 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 8.088 Min 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 : 102.7 Log Koc: 2.012 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.566E+012 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.008E+012 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.533 (BCF = 3411) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 1.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+010 hours (4.998E+008 days) Half-Life from Model Lake : 1.309E+011 hours (5.452E+009 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00172 0.106 1000 Water 5.43 1.44e+003 1000 Soil 48 2.88e+003 1000 Sediment 46.6 1.3e+004 0 Persistence Time: 2.91e+003 hr
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