Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2S)-2-(2-Amino-2-oxoethyl)-4-[(2E,4E,6E,8E,10Z)-11-chloro-2,4,6,8,10-dodecapentaenoyl]-5-hydroxy-1-(beta-D-xylopyranosyl)-1,2-dihydro-3H-pyrrol-3-one
Cl\C(=C/C=C/C=C/C=C/C=C/C(=O)/C2=C(\O)N([C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](C2=O)CC(=O)N)C
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/h2-10,14,16,20-21,23,28,31-33H,11-12H2,1H3,(H2,25,29)/b3-2+,6-4+,7-5+,10-8+,13-9-/t14-,16+,20-,21+,23+/m0/s1
JAHQDVBDGGTEIJ-STYUKSNKSA-N
CSID:9354543, http://www.chemspider.com/Chemical-Structure.9354543.html (accessed 03:20, 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) = -0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 754.68 (Adapted Stein & Brown method) Melting Pt (deg C): 331.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-023 (Modified Grain method) Subcooled liquid VP: 3.77E-020 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): 111.2 log Kow used: -0.55 (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: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.438E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.55 (KowWin est) Log Kaw used: -23.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7066 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2095 (months ) Biowin4 (Primary Survey Model) : 3.4141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3516 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9693 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): 5.03E-018 Pa (3.77E-020 mm Hg) Log Koa (Koawin est ): 22.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E+011 Octanol/air (Koa) model: 8.51E+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 = 452.4763 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 454.7373 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 17.020 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 16.935 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.825395 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.912895 E-17 cm3/molecule-sec [Trans-] Half-Life = 904.044 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 862.691 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 15.09 Log Koc: 1.179 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: -0.55 (estimated) Volatilization from Water: Henry LC: 1.99E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.545E+021 hours (2.727E+020 days) Half-Life from Model Lake : 7.14E+022 hours (2.975E+021 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 0.000152 0.547 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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