Try beta.chemspider
- 9 of 9 defined stereocentres
(1S,2S,3R,4R,7R,8R,11S,14R,17S)-14-Hydroxy-4,8,11-trimethyl-15-methylene-9-oxo-10,18-dioxatetracyclo[9.7.0.0~2,7~.0~3,17~]octadec-4-yl butyrate
CCCC(=O)O[C@@]1(CC[C@H]2[C@H](C(=O)O[C@]3(CC[C@H](C(=C)C[C@H]4[C@H]1[C@H]2[C@@H]3O4)O)C)C)C
InChI=1S/C24H36O6/c1-6-7-18(26)29-23(4)10-8-15-14(3)22(27)30-24(5)11-9-16(25)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,25H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,19+,20+,21+,23-,24+/m1/s1
UCDUEWRTJNDUNP-IUROXWAKSA-N
CSID:358720, http://www.chemspider.com/Chemical-Structure.358720.html (accessed 11:29, May 25, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.68 (Adapted Stein & Brown method) Melting Pt (deg C): 218.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.57E-013 (Modified Grain method) Subcooled liquid VP: 7.64E-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): 7.355 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5461 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 : 1.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.943E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -11.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3392 Biowin2 (Non-Linear Model) : 0.3631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2773 (weeks-months) Biowin4 (Primary Survey Model) : 3.5117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7449 Biowin6 (MITI Non-Linear Model): 0.1471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3504 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): 1.02E-008 Pa (7.64E-011 mm Hg) Log Koa (Koawin est ): 14.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 295 Octanol/air (Koa) model: 158 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 = 100.7542 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.274 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 : 519.3 Log Koc: 2.715 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.006 (BCF = 101.5) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.762E+009 hours (4.067E+008 days) Half-Life from Model Lake : 1.065E+011 hours (4.437E+009 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0129 2.29 1000 Water 12.4 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.922 8.1e+003 0 Persistence Time: 1.68e+003 hr
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