- 8 of 8 defined stereocentres
(3beta,5beta)-3,5,14-Trihydroxycard-20(22)-enolide
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1
QJPCKAJTLHDNCS-FBAXFMHRSA-N
CSID:10131, http://www.chemspider.com/Chemical-Structure.10131.html (accessed 18:23, Dec 9, 2023)
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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.67 (Adapted Stein & Brown method) Melting Pt (deg C): 226.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-014 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 140 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4828.2 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]: 5.102E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -9.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1588 Biowin2 (Non-Linear Model) : 0.0143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7879 (months ) Biowin4 (Primary Survey Model) : 3.0290 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5797 Biowin6 (MITI Non-Linear Model): 0.1434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4712 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): 2.69E-010 Pa (2.02E-012 mm Hg) Log Koa (Koawin est ): 10.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+004 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.478 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.5347 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.634 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 : 1807 Log Koc: 3.257 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 = 0.561 (BCF = 3.639) log Kow used: 1.64 (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: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0779 1.74 1000 Water 37.6 1.44e+003 1000 Soil 62.2 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 975 hr
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