Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1aR,2E,4E,14R,15aR)-9,11-Dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione
C[C@@H]1C[C@@H]2[C@H](O2)/C=C/C=C/C(=O)Cc3cc(cc(c3C(=O)O1)O)O
InChI=1S/C18H18O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h2-5,8-10,15-16,20-21H,6-7H2,1H3/b4-2+,5-3+/t10-,15-,16-/m1/s1
XTUZVEOWUSGCSV-NYOBOZBLSA-N
CSID:4944819, http://www.chemspider.com/Chemical-Structure.4944819.html (accessed 04:20, Apr 26, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.86 (Adapted Stein & Brown method) Melting Pt (deg C): 223.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.28E-013 (Modified Grain method) Subcooled liquid VP: 1.23E-010 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): 1979 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 159.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -13.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7102 Biowin2 (Non-Linear Model) : 0.7129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6161 (weeks-months) Biowin4 (Primary Survey Model) : 3.5790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3637 Biowin6 (MITI Non-Linear Model): 0.0593 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1677 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): 1.64E-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 15.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 324 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 = 334.8279 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.000 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 763.8 Log Koc: 2.883 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 = 0.376 (BCF = 2.378) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 4.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.288E+012 hours (9.535E+010 days) Half-Life from Model Lake : 2.496E+013 hours (1.04E+012 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.82e-005 0.668 1000 Water 34.8 900 1000 Soil 65.1 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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