Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(5S,8S,9R)-8-Benzoyl-2-[(1S,2S,3E)-1,2-dihydroxy-5-oxo-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CC1=C(O[C@]2(C1=O)[C@H]([C@@](NC2=O)(C(=O)c3ccccc3)OC)O)[C@H]([C@H](/C=C/C(=O)C)O)O
InChI=1S/C22H23NO9/c1-11(24)9-10-14(25)15(26)16-12(2)17(27)21(32-16)19(29)22(31-3,23-20(21)30)18(28)13-7-5-4-6-8-13/h4-10,14-15,19,25-26,29H,1-3H3,(H,23,30)/b10-9+/t14-,15-,19+,21+,22+/m0/s1
HKPOITZRRWVZNT-YJGMOVEKSA-N
CSID:10235077, http://www.chemspider.com/Chemical-Structure.10235077.html (accessed 09:04, Jun 5, 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.96 (Adapted Stein & Brown method) Melting Pt (deg C): 297.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-020 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 282.4 log Kow used: 0.88 (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 Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.760E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -22.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3078 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1535 (months ) Biowin4 (Primary Survey Model) : 3.4107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4542 Biowin6 (MITI Non-Linear Model): 0.0491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6291 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): 1.92E-015 Pa (1.44E-017 mm Hg) Log Koa (Koawin est ): 23.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+009 Octanol/air (Koa) model: 1.05E+011 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 = 271.0250 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 277.8650 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.415 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.715 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 38.504372 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.039997 E-17 cm3/molecule-sec [Trans-] Half-Life = 42.858 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 41.215 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 : 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 = 0.500 (BCF = 3.162) log Kow used: 0.88 (estimated) Volatilization from Water: Henry LC: 4.34E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.847E+021 hours (1.186E+020 days) Half-Life from Model Lake : 3.106E+022 hours (1.294E+021 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 6.47e-007 0.407 1000 Water 44.6 1.44e+003 1000 Soil 55.3 2.88e+003 1000 Sediment 0.0932 1.3e+004 0 Persistence Time: 1.26e+003 hr
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