Try beta.chemspider
- 10 of 10 defined stereocentres
(1alpha,3beta,5beta,7beta,8alpha,9beta,10alpha,11beta,13alpha,15beta)-1,11,15-Trihydroxykaur-16-ene-3,7-diyl diacetate
CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)O)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C
InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)18(9-17(23)28)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1
RAIAYDWFSUQOBH-KNGCFTRFSA-N
CSID:9158177, http://www.chemspider.com/Chemical-Structure.9158177.html (accessed 02:11, Jul 4, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.87 (Adapted Stein & Brown method) Melting Pt (deg C): 211.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-013 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 15.02 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.195E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -11.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8125 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3584 (weeks-months) Biowin4 (Primary Survey Model) : 3.6039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9800 Biowin6 (MITI Non-Linear Model): 0.2869 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1340 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): 2.07E-009 Pa (1.55E-011 mm Hg) Log Koa (Koawin est ): 13.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+003 Octanol/air (Koa) model: 11.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.9306 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.259 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 359.7 Log Koc: 2.556 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 = 1.177 (BCF = 15.02) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.48E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.265E+009 hours (3.444E+008 days) Half-Life from Model Lake : 9.017E+010 hours (3.757E+009 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.0489 2.27 1000 Water 19.7 900 1000 Soil 80.1 1.8e+003 1000 Sediment 0.145 8.1e+003 0 Persistence Time: 1.23e+003 hr
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