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- Double-bond stereo
- 3 of 5 defined stereocentres
(3Z,5S)-5-(2-Amino-2-oxoethyl)-3-[(2E,4E,6E,8E,10Z)-11-chloro-1-hydroxy-2,4,6,8,10-dodecapentaen-1-ylidene]-1-(beta-D-xylopyranosyl)-2,4-pyrrolidinedione
OC1[C@@H](OC[C@@H](O)C1O)N2[C@@H](CC(N)=O)C(=O)/C(=C(/O)\C=C\C=C\C=C\C=C\C=C(\C)Cl)C2=O
InChI=1S/C23H27ClN2O8/c1-13(24)9-7-5-3-2-4-6-8-10-15(27)18-19(30)14(11-17(25)29)26(22(18)33)23-21(32)20(31)16(28)12-34-23/h2-10,14,16,20-21,23,27-28,31-32H,11-12H2,1H3,(H2,25,29)/b3-2+,6-4+,7-5+,10-8+,13-9-,18-15-/t14-,16+,20?,21?,23+/m0/s1
VRZYXKVDNUBKHN-NXTVHZAXSA-N
CSID:10480461, http://www.chemspider.com/Chemical-Structure.10480461.html (accessed 03:35, Jul 4, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 788.85 (Adapted Stein & Brown method) Melting Pt (deg C): 347.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-025 (Modified Grain method) Subcooled liquid VP: 2.32E-021 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): 134.7 log Kow used: 0.89 (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: Vinyl/Allyl Ketones Vinyl/Allyl Halides Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.350E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -20.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1152 Biowin2 (Non-Linear Model) : 0.5248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4326 (weeks-months) Biowin4 (Primary Survey Model) : 3.9298 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4453 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0705 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): 3.09E-019 Pa (2.32E-021 mm Hg) Log Koa (Koawin est ): 21.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+012 Octanol/air (Koa) model: 1.17E+009 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 = 338.9473 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.721 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.372895 E-17 cm3/molecule-sec Half-Life = 0.483 Days (at 7E11 mol/cm3) Half-Life = 11.591 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 : 54.87 Log Koc: 1.739 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: 0.89 (estimated) Volatilization from Water: Henry LC: 3.97E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.281E+019 hours (1.367E+018 days) Half-Life from Model Lake : 3.579E+020 hours (1.491E+019 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0475 0.711 1000 Water 48.2 900 1000 Soil 51.6 1.8e+003 1000 Sediment 0.0997 8.1e+003 0 Persistence Time: 658 hr
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