Try beta.chemspider
- 6 of 6 defined stereocentres
(1beta,3alpha,13alpha)-3,6,9-Trihydroxy-7-oxo-1,20-cyclopimara-5,8(14),15-trien-18-yl acetate
CC(=O)OC[C@@]2(C)C\4=C(/O)C(=O)/C1=C/[C@](C)(CC[C@]1(O)[C@@]3/4C[C@@H]3C[C@H]2O)C=C
InChI=1S/C22H28O6/c1-5-19(3)6-7-22(27)14(10-19)16(25)17(26)18-20(4,11-28-12(2)23)15(24)8-13-9-21(13,18)22/h5,10,13,15,24,26-27H,1,6-9,11H2,2-4H3/t13-,15+,19-,20+,21-,22+/m0/s1
FRVFBQZRKOWIAO-NIDNZAGZSA-N
CSID:10480845, http://www.chemspider.com/Chemical-Structure.10480845.html (accessed 03:08, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.56 (Adapted Stein & Brown method) Melting Pt (deg C): 222.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-014 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 33.8 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.164 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 : 4.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.340E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -11.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3254 Biowin2 (Non-Linear Model) : 0.0282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9299 (months ) Biowin4 (Primary Survey Model) : 3.1392 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7899 Biowin6 (MITI Non-Linear Model): 0.3738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3633 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): 5E-010 Pa (3.75E-012 mm Hg) Log Koa (Koawin est ): 14.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6E+003 Octanol/air (Koa) model: 29.5 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 = 115.4145 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.112 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.450000 E-17 cm3/molecule-sec Half-Life = 0.468 Days (at 7E11 mol/cm3) Half-Life = 11.226 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 : 40.44 Log Koc: 1.607 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.129 (BCF = 13.46) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 4.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.365E+010 hours (9.853E+008 days) Half-Life from Model Lake : 2.58E+011 hours (1.075E+010 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.0376 1.86 1000 Water 19.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 1.59e+003 hr
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