Try beta.chemspider
- 11 of 11 defined stereocentres
(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-14-Hydroxy-5,8,11-trimethyl-15-methylene-10,18-dioxatetracyclo[9.7.0.0~2,7~.0~3,17~]octadecane-4,12-diyl diacetate
C[C@@H]1C[C@H]2[C@H](CO[C@]3([C@@H](C[C@H](C(=C)C[C@H]4[C@@H]([C@H]2[C@@H]3O4)[C@@H]1OC(=O)C)O)OC(=O)C)C)C
InChI=1S/C24H36O7/c1-11-8-18-21-20-16(7-12(2)22(21)30-15(5)26)13(3)10-28-24(6,23(20)31-18)19(9-17(11)27)29-14(4)25/h12-13,16-23,27H,1,7-10H2,2-6H3/t12-,13+,16+,17-,18+,19-,20+,21+,22-,23+,24+/m1/s1
LTOPWTJCEOWJJY-WPPOMFQISA-N
CSID:343356, http://www.chemspider.com/Chemical-Structure.343356.html (accessed 02:34, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.31 (Adapted Stein & Brown method) Melting Pt (deg C): 177.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-011 (Modified Grain method) Subcooled liquid VP: 1.84E-009 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): 10.71 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.928 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 : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.564E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1682 Biowin2 (Non-Linear Model) : 0.0762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4454 (weeks-months) Biowin4 (Primary Survey Model) : 3.6324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5504 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1666 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): 2.45E-007 Pa (1.84E-009 mm Hg) Log Koa (Koawin est ): 16.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.2 Octanol/air (Koa) model: 9.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.4092 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.87 Log Koc: 1.680 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.294E-002 L/mol-sec Kb Half-Life at pH 8: 243.515 days Kb Half-Life at pH 7: 6.667 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.769 (BCF = 58.75) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+012 hours (4.719E+010 days) Half-Life from Model Lake : 1.236E+013 hours (5.149E+011 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 4.76e-006 1.56 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.447 8.1e+003 0 Persistence Time: 1.81e+003 hr
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