Try beta.chemspider
- 8 of 9 defined stereocentres
(4S,8R,9R,12S,13S,14S,16R,18R)-9,14,18-Trihydroxy-7,7-dimethyl-17-methylene-3,10-dioxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~8,12~]nonadecan-2-one
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@H]5CC4([C@@H](C5=C)O)C(=O)O2)O)C
InChI=1S/C20H28O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-16,21-23H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,16+,19?,20-/m0/s1
GVECAQZXEMZIGZ-OXUJBKPGSA-N
CSID:147576, http://www.chemspider.com/Chemical-Structure.147576.html (accessed 21:44, Apr 25, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.22 (Adapted Stein & Brown method) Melting Pt (deg C): 218.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-014 (Modified Grain method) Subcooled liquid VP: 7.08E-012 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): 3126 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7816.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.265E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -12.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3253 Biowin2 (Non-Linear Model) : 0.0345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3689 (weeks-months) Biowin4 (Primary Survey Model) : 3.4692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8583 Biowin6 (MITI Non-Linear Model): 0.2545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4838 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): 9.44E-010 Pa (7.08E-012 mm Hg) Log Koa (Koawin est ): 12.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E+003 Octanol/air (Koa) model: 0.621 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.5008 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.048 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 29.98 Log Koc: 1.477 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: 0.25 (estimated) Volatilization from Water: Henry LC: 1.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.498E+010 hours (2.708E+009 days) Half-Life from Model Lake : 7.089E+011 hours (2.954E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0324 1.92 1000 Water 46.8 900 1000 Soil 53.1 1.8e+003 1000 Sediment 0.0914 8.1e+003 0 Persistence Time: 867 hr
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