Try beta.chemspider
- 6 of 9 defined stereocentres
(1beta,5beta,7alpha,9xi,10alpha,11beta,13alpha)-7,13,14-Trihydroxy-15-oxokaur-16-ene-1,11-diyl diacetate
CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1(C3[C@H](C[C@@]4(C(C3([C@@H](C2)O)C(=O)C4=C)O)O)OC(=O)C)C)(C)C
InChI=1S/C24H34O8/c1-11-19(28)24-16(27)9-15-21(4,5)8-7-17(32-13(3)26)22(15,6)18(24)14(31-12(2)25)10-23(11,30)20(24)29/h14-18,20,27,29-30H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18?,20?,22-,23+,24?/m0/s1
OGCASFWCVLELAH-RHXGEEKTSA-N
CSID:2032948, http://www.chemspider.com/Chemical-Structure.2032948.html (accessed 12:08, Apr 30, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.42 (Adapted Stein & Brown method) Melting Pt (deg C): 225.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-014 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 91.27 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 518.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.104E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -14.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4700 Biowin2 (Non-Linear Model) : 0.4158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9330 (months ) Biowin4 (Primary Survey Model) : 3.2786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9378 Biowin6 (MITI Non-Linear Model): 0.3043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0718 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): 3.19E-010 Pa (2.39E-012 mm Hg) Log Koa (Koawin est ): 16.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+003 Octanol/air (Koa) model: 5.25E+003 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 = 177.2930 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.724 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 32.09 Log Koc: 1.506 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.027E-002 L/mol-sec Kb Half-Life at pH 8: 133.092 days Kb Half-Life at pH 7: 3.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.391 (BCF = 2.458) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 3.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.129E+013 hours (1.72E+012 days) Half-Life from Model Lake : 4.504E+014 hours (1.877E+013 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.000156 1.43 1000 Water 36.3 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight