- 8 of 9 defined stereocentres
(3beta,5beta)-3-Acetoxy-5,14,22-trihydroxy-19-oxocard-20-enolide
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C5O)C)C=O
InChI=1S/C25H34O8/c1-14(27)33-15-3-8-23(13-26)18-4-7-22(2)17(16-12-32-21(29)20(16)28)6-10-25(22,31)19(18)5-9-24(23,30)11-15/h12-13,15,17-20,28,30-31H,3-11H2,1-2H3/t15-,17+,18-,19+,20?,22+,23-,24-,25-/m0/s1
BDTCKWPJSFDTGT-NKCJMHJHSA-N
CSID:2339734, http://www.chemspider.com/Chemical-Structure.2339734.html (accessed 09:15, Mar 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) = -0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.10 (Adapted Stein & Brown method) Melting Pt (deg C): 261.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-017 (Modified Grain method) Subcooled liquid VP: 5.83E-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): 2645 log Kow used: -0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7444e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.451E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.38 (KowWin est) Log Kaw used: -10.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5833 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7912 (months ) Biowin4 (Primary Survey Model) : 3.3506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1133 Biowin6 (MITI Non-Linear Model): 0.7226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0173 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): 7.77E-013 Pa (5.83E-015 mm Hg) Log Koa (Koawin est ): 9.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.86E+006 Octanol/air (Koa) model: 0.00123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.3726 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 103.4 Log Koc: 2.015 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: -0.38 (estimated) Volatilization from Water: Henry LC: 2.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.203E+008 hours (2.585E+007 days) Half-Life from Model Lake : 6.767E+009 hours (2.819E+008 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 0.0685 1.11 1000 Water 55.4 1.44e+003 1000 Soil 44.4 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 735 hr
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