Try beta.chemspider
- 10 of 10 defined stereocentres
(1R,2R,4S,5S,7S,8R,9S,10R,11S,12S)-4,5,7,12-Tetrahydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid
CC12C(C=CC3(C1C(C45C3CC(C(C4)(C(=C)C5O)O)O)C(=O)O)OC2=O)O
InChI=1S/C19H22O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h3-4,8-13,20-22,26H,1,5-6H2,2H3,(H,23,24)/t8-,9+,10+,11-,12-,13-,16-,17-,18+,19-/m1/s1
AASAENAURCLYSI-VXURTKDUSA-N
CSID:9167679, http://www.chemspider.com/Chemical-Structure.9167679.html (accessed 17:35, Jun 30, 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) = -2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.27 (Adapted Stein & Brown method) Melting Pt (deg C): 252.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-017 (Modified Grain method) Subcooled liquid VP: 2.75E-014 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): 1e+006 log Kow used: -2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9634e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.565E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.63 (KowWin est) Log Kaw used: -16.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5547 Biowin2 (Non-Linear Model) : 0.2348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4992 (weeks-months) Biowin4 (Primary Survey Model) : 3.6909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0045 Biowin6 (MITI Non-Linear Model): 0.4064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1209 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): 3.67E-012 Pa (2.75E-014 mm Hg) Log Koa (Koawin est ): 13.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E+005 Octanol/air (Koa) model: 6.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.8855 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.783 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 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 : 14.39 Log Koc: 1.158 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 = 0.500 (BCF = 3.162) log Kow used: -2.63 (estimated) Volatilization from Water: Henry LC: 2.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.398E+014 hours (2.249E+013 days) Half-Life from Model Lake : 5.888E+015 hours (2.453E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00161 1.39 1000 Water 46.6 900 1000 Soil 53.3 1.8e+003 1000 Sediment 0.0894 8.1e+003 0 Persistence Time: 964 hr
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