7,14,15,16-Tetrahydroxy-7,20-epoxykaurane-6,17-diyl diacetate
CC(=O)OCC1(C2CCC3C45CCCC(C4C(C(C3(C2O)C1O)(OC5)O)OC(=O)C)(C)C)O
InChI=1S/C24H36O9/c1-12(25)31-11-22(29)14-6-7-15-21-9-5-8-20(3,4)16(21)18(33-13(2)26)24(30,32-10-21)23(15,17(14)27)19(22)28/h14-19,27-30H,5-11H2,1-4H3
QVVHQFHGOUAXTG-UHFFFAOYSA-N
CSID:4478832, http://www.chemspider.com/Chemical-Structure.4478832.html (accessed 13:17, Apr 20, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.39 (Adapted Stein & Brown method) Melting Pt (deg C): 231.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-015 (Modified Grain method) Subcooled liquid VP: 8.2E-013 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): 85.98 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.485E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -15.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0767 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6948 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1116 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9116 Biowin6 (MITI Non-Linear Model): 0.2568 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2588 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): 1.09E-010 Pa (8.2E-013 mm Hg) Log Koa (Koawin est ): 17.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E+004 Octanol/air (Koa) model: 4.07E+004 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 = 75.3373 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.704 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 : 67.83 Log Koc: 1.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.010E-002 L/mol-sec Kb Half-Life at pH 8: 114.430 days Kb Half-Life at pH 7: 3.133 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.311 (BCF = 2.046) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 3.01E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.21E+014 hours (1.754E+013 days) Half-Life from Model Lake : 4.593E+015 hours (1.914E+014 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 3.63e-005 3.41 1000 Water 41.8 4.32e+003 1000 Soil 58.1 8.64e+003 1000 Sediment 0.0997 3.89e+004 0 Persistence Time: 1.88e+003 hr
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