- 9 of 9 defined stereocentres
(3beta,5beta,11alpha)-3,11,14-Trihydroxycard-20(22)-enolide
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1
FLMSQRUGSHIKCT-DDZQJACLSA-N
CSID:6197, http://www.chemspider.com/Chemical-Structure.6197.html (accessed 04:00, Mar 26, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.85 (Adapted Stein & Brown method) Melting Pt (deg C): 230.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-015 (Modified Grain method) MP (exp database): 280 deg C Subcooled liquid VP: 1.08E-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): 150.2 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3427.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.611E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -9.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5015 Biowin2 (Non-Linear Model) : 0.1992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1600 (months ) Biowin4 (Primary Survey Model) : 3.3118 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6784 Biowin6 (MITI Non-Linear Model): 0.1574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8053 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): 1.44E-010 Pa (1.08E-012 mm Hg) Log Koa (Koawin est ): 10.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+004 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.455 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.0994 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.508 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 : 1942 Log Koc: 3.288 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 = 0.533 (BCF = 3.414) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 2.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.052E+007 hours (2.105E+006 days) Half-Life from Model Lake : 5.512E+008 hours (2.297E+007 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0763 1.67 1000 Water 38.6 1.44e+003 1000 Soil 61.2 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 958 hr
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