3,16-Diacetoxy-14-hydroxycard-20(22)-enolide
CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CC(C4C5=CC(=O)OC5)OC(=O)C)O)C)C
InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-20(25)8-10-26(4)24(17-11-23(30)32-14-17)22(34-16(2)29)13-27(21,26)31/h11,18-22,24,31H,5-10,12-14H2,1-4H3
ANNNOIZFDGPVNC-UHFFFAOYSA-N
CSID:529287, http://www.chemspider.com/Chemical-Structure.529287.html (accessed 20:50, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.44 (Adapted Stein & Brown method) Melting Pt (deg C): 225.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-014 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 6.155 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.721E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -11.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4924 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9346 (months ) Biowin4 (Primary Survey Model) : 3.3896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7943 Biowin6 (MITI Non-Linear Model): 0.2347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8863 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): 1.43E-009 Pa (1.07E-011 mm Hg) Log Koa (Koawin est ): 14.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+003 Octanol/air (Koa) model: 100 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 = 72.5688 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 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 : 9.569E+004 Log Koc: 4.981 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 = 1.769 (BCF = 58.71) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 9.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.316E+010 hours (5.485E+008 days) Half-Life from Model Lake : 1.436E+011 hours (5.983E+009 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.0266 1.81 1000 Water 12.5 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.522 1.3e+004 0 Persistence Time: 2e+003 hr
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