- 7 of 8 defined stereocentres
[(4R,5S,6S,9R,10R,12R,14S)-4,5,6-Trihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-7-yl]methyl 2-methylpropanoate
C[C@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]3C=C([C@@H]([C@@]4(C1(C3=O)C=C([C@H]4O)C)O)O)COC(=O)C(C)C
InChI=1S/C24H34O6/c1-11(2)21(28)30-10-14-8-15-17-16(22(17,5)6)7-13(4)23(20(15)27)9-12(3)18(25)24(23,29)19(14)26/h8-9,11,13,15-19,25-26,29H,7,10H2,1-6H3/t13-,15+,16+,17-,18+,19-,23?,24-/m0/s1
XLAPKZMXOAISFW-MGMYKFMNSA-N
CSID:151306, http://www.chemspider.com/Chemical-Structure.151306.html (accessed 03:16, Apr 19, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.39 (Adapted Stein & Brown method) Melting Pt (deg C): 223.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-014 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 3.528 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 418.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.809E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -11.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4950 Biowin2 (Non-Linear Model) : 0.0960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0756 (months ) Biowin4 (Primary Survey Model) : 3.2492 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5616 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7688 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): 4.35E-010 Pa (3.26E-012 mm Hg) Log Koa (Koawin est ): 14.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9E+003 Octanol/air (Koa) model: 239 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 = 227.9103 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min 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 : 235.7 Log Koc: 2.372 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.254E-001 L/mol-sec Kb Half-Life at pH 8: 63.971 days Kb Half-Life at pH 7: 1.751 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.846 (BCF = 70.08) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 5.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.339E+010 hours (9.748E+008 days) Half-Life from Model Lake : 2.552E+011 hours (1.063E+010 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.00986 0.368 1000 Water 14.4 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 0.767 1.3e+004 0 Persistence Time: 1.65e+003 hr
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