- 7 of 8 defined stereocentres
(3beta,5beta,14xi)-3-(Acetylsulfanyl)-14-hydroxycard-20(22)-enolide
CC(=O)S[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)C
InChI=1S/C25H36O4S/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20+,21-,23+,24-,25?/m1/s1
XJCCESAEINXXLY-LJTBVTBPSA-N
CSID:4956646, http://www.chemspider.com/Chemical-Structure.4956646.html (accessed 12:53, Jun 4, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.94 (Adapted Stein & Brown method) Melting Pt (deg C): 231.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-014 (Modified Grain method) Subcooled liquid VP: 1.03E-011 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): 1.649 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.120E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -9.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1640 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7470 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9922 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2386 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3099 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): 1.37E-009 Pa (1.03E-011 mm Hg) Log Koa (Koawin est ): 12.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+003 Octanol/air (Koa) model: 1.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.8229 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.628 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 : 1.35E+004 Log Koc: 4.130 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 = 2.064 (BCF = 115.9) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.398E+007 hours (3.499E+006 days) Half-Life from Model Lake : 9.162E+008 hours (3.817E+007 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.017 1.74 1000 Water 7 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 0.98 3.89e+004 0 Persistence Time: 4.44e+003 hr
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