Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(1R,2S,3E,5S,7S,8S,10R,13S)-5,10-Dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1~4,8~]hexadeca-3,11-diene-2,7,13-triyl triacetate
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)O
InChI=1S/C26H36O9/c1-12-19(33-13(2)27)9-17-20(34-14(3)28)8-16-11-26(7,21(10-18(16)30)35-15(4)29)24(32)23(31)22(12)25(17,5)6/h8,17-21,23,30-31H,9-11H2,1-7H3/b16-8+/t17-,18-,19-,20-,21-,23+,26-/m0/s1
ZUIZFJGNEDXNJD-MKSBNKCPSA-N
CSID:4479432, http://www.chemspider.com/Chemical-Structure.4479432.html (accessed 09:08, Apr 29, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.29 (Adapted Stein & Brown method) Melting Pt (deg C): 241.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-015 (Modified Grain method) Subcooled liquid VP: 6.04E-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): 1.466 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.504 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 : 5.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.207E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -11.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9920 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4045 (weeks-months) Biowin4 (Primary Survey Model) : 3.7538 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9961 Biowin6 (MITI Non-Linear Model): 0.3501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1970 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): 8.05E-011 Pa (6.04E-013 mm Hg) Log Koa (Koawin est ): 14.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73E+004 Octanol/air (Koa) model: 185 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 = 244.3561 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.123 Min 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 : 187.9 Log Koc: 2.274 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.630E-002 L/mol-sec Kb Half-Life at pH 8: 220.985 days Kb Half-Life at pH 7: 6.050 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.767 (BCF = 58.52) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 5.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.528E+010 hours (1.053E+009 days) Half-Life from Model Lake : 2.758E+011 hours (1.149E+010 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.0106 0.235 1000 Water 18.7 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.671 8.1e+003 0 Persistence Time: 1.05e+003 hr
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