Try beta.chemspider
- 3 of 4 defined stereocentres
(2R,13S,15S)-6,8-Dihydroxy-17,17-dimethyl-5,15-bis(3-methyl-2-buten-1-yl)-3,16-dioxapentacyclo[11.4.1.0~2,11~.0~2,15~.0~4,9~]octadeca-4,6,8,11-tetraene-10,14-dione
CC(=CCc1c(cc(c2c1O[C@]34C5C[C@@H](C=C3C2=O)C(=O)[C@]4(OC5(C)C)CC=C(C)C)O)O)C
InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21?,27-,28+/m1/s1
LWIGRTRTVVPXOZ-GPLATFCLSA-N
CSID:17237272, http://www.chemspider.com/Chemical-Structure.17237272.html (accessed 00:58, Apr 29, 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) = 7.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.88 (Adapted Stein & Brown method) Melting Pt (deg C): 256.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-015 (Modified Grain method) Subcooled liquid VP: 9.25E-013 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): 0.002201 log Kow used: 7.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.665E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.40 (KowWin est) Log Kaw used: -14.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0591 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4623 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7510 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1611 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7985 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): 1.23E-010 Pa (9.25E-013 mm Hg) Log Koa (Koawin est ): 21.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E+004 Octanol/air (Koa) model: 1.56E+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 = 435.5454 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.682 Min Ozone Reaction: OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.938 Min 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 : 4.468E+004 Log Koc: 4.650 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 = 3.424 (BCF = 2654) log Kow used: 7.40 (estimated) Volatilization from Water: Henry LC: 9.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+013 hours (5.426E+011 days) Half-Life from Model Lake : 1.421E+014 hours (5.92E+012 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.000128 0.206 1000 Water 0.639 4.32e+003 1000 Soil 51.1 8.64e+003 1000 Sediment 48.2 3.89e+004 0 Persistence Time: 1.41e+004 hr
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