Try beta.chemspider
14-Hydroxy-7-methoxy-15,18-dioxo-18,20-epoxykauran-11-yl acetate
CC1C2CC(C3C45CCCC(C4CC(C3(C2O)C1=O)OC)(C(=O)OC5)C)OC(=O)C
InChI=1S/C23H32O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h11,13-17,19,26H,5-10H2,1-4H3
CLHJKAKUPHXTIL-UHFFFAOYSA-N
CSID:3221858, http://www.chemspider.com/Chemical-Structure.3221858.html (accessed 14:36, Jun 14, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.74 (Adapted Stein & Brown method) Melting Pt (deg C): 225.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-013 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 707.4 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 179.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.455E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -14.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1621 Biowin2 (Non-Linear Model) : 0.0608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0428 (months ) Biowin4 (Primary Survey Model) : 3.3361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8389 Biowin6 (MITI Non-Linear Model): 0.2309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1015 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): 3.51E-009 Pa (2.63E-011 mm Hg) Log Koa (Koawin est ): 15.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 856 Octanol/air (Koa) model: 664 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 = 116.4503 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.102 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 31.12 Log Koc: 1.493 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 = 0.219 (BCF = 1.654) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 1.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.576E+012 hours (3.573E+011 days) Half-Life from Model Lake : 9.355E+013 hours (3.898E+012 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 7.13e-005 2.2 1000 Water 40.6 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.34e+003 hr
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