Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
(1aR,2E,4E,15aR)-8-Chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione
O=C2\C=C\C=C\[C@H]3O[C@@H]3CC(OC(=O)c1c(O)cc(O)c(Cl)c1C2)C
InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3+/t9?,14-,15-/m1/s1
WYZWZEOGROVVHK-CMOCKDHRSA-N
CSID:8039587, http://www.chemspider.com/Chemical-Structure.8039587.html (accessed 17:25, Apr 23, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.56 (Adapted Stein & Brown method) Melting Pt (deg C): 232.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-013 (Modified Grain method) Subcooled liquid VP: 3.43E-011 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): 345.5 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.756 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 : 3.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.820E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -13.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5114 Biowin2 (Non-Linear Model) : 0.1686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3334 (weeks-months) Biowin4 (Primary Survey Model) : 3.3640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2592 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4746 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): 4.57E-009 Pa (3.43E-011 mm Hg) Log Koa (Koawin est ): 15.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 656 Octanol/air (Koa) model: 1.91E+003 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 : 1289 Log Koc: 3.110 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 = 0.872 (BCF = 7.454) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 3.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.241E+012 hours (1.351E+011 days) Half-Life from Model Lake : 3.536E+013 hours (1.473E+012 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 0.000129 0.668 1000 Water 22.3 900 1000 Soil 77.6 1.8e+003 1000 Sediment 0.0904 8.1e+003 0 Persistence Time: 1.44e+003 hr
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