- 8 of 11 defined stereocentres
(4R,5S,8R,9R,11S,12S,13R,18S)-5,11-Dihydroxy-9,16-dimethyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1~14,18~.0~1,13~.0~4,12~.0~5,9~]henicosane-13-carbaldehyde
C[C@@]12[C@H](CC[C@@]1([C@@H]3CCC45C[C@@H]6CC([C@@]4([C@H]3[C@@H](C2=O)O)C=O)OC(O6)(O5)C)O)c7ccc(=O)oc7
InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17?,19+,20-,22-,23?,24?,25+,26-/m0/s1
PHOLEJIIASOWOL-SQBSQXRJSA-N
CSID:112839, http://www.chemspider.com/Chemical-Structure.112839.html (accessed 18:37, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.48 (Adapted Stein & Brown method) Melting Pt (deg C): 274.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-018 (Modified Grain method) Subcooled liquid VP: 3.29E-015 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): 26.63 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.430E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -15.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8214 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3374 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8537 Biowin6 (MITI Non-Linear Model): 0.1139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4346 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): 4.39E-013 Pa (3.29E-015 mm Hg) Log Koa (Koawin est ): 17.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E+006 Octanol/air (Koa) model: 6.65E+004 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 = 237.4508 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs 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 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 : 10 Log Koc: 1.000 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 = 0.667 (BCF = 4.642) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 5.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.427E+014 hours (1.011E+013 days) Half-Life from Model Lake : 2.648E+015 hours (1.103E+014 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.896 1000 Water 31.8 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.99e+003 hr
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