Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
(5S,8S)-8-Benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxy-3-hexen-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CC/C=C\[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)C([C@@](NC2=O)(C(=O)c3ccccc3)OC)O)C)O)O
InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19?,21+,22+/m0/s1
SLYDIPAXCVVRNY-BBJHAQHQSA-N
CSID:17325510, http://www.chemspider.com/Chemical-Structure.17325510.html (accessed 21:32, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.29 (Adapted Stein & Brown method) Melting Pt (deg C): 286.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-019 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 10.83 log Kow used: 2.64 (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 : 2.13E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.766E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -19.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4161 Biowin2 (Non-Linear Model) : 0.0096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5052 (weeks-months) Biowin4 (Primary Survey Model) : 3.7222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4275 Biowin6 (MITI Non-Linear Model): 0.0491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5290 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): 1.17E-014 Pa (8.77E-017 mm Hg) Log Koa (Koawin est ): 21.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E+008 Octanol/air (Koa) model: 1.23E+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 = 277.6643 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 285.2643 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.735 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.996 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 49.968746 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 56.968746 E-17 cm3/molecule-sec [Trans-] Half-Life = 33.025 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 28.967 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 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 = -0.157 (BCF = 0.6973) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 2.13E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.71E+017 hours (2.379E+016 days) Half-Life from Model Lake : 6.229E+018 hours (2.595E+017 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.000356 0.345 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.16 8.1e+003 0 Persistence Time: 1.67e+003 hr
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