- 8 of 8 defined stereocentres
(1S,2S,5R,8R,9S,10S,11S,12R)-5,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
O=C1O[C@]52\C=C/[C@@H](O)[C@@]1([C@@H]5[C@H](C(=O)O)[C@@]43[C@@H]2CC[C@](O)(C(=C)\C3)C4)C CopyCopied
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12+,13-,16+,17+,18+,19-/m0/s1 CopyCopied
IXORZMNAPKEEDV-NQIWGPGSSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
NCGC00017243-01 [DBID]
TNP00129 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.45 Log Kow (Exper. database match) = 0.24 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.59 (Adapted Stein & Brown method) Melting Pt (deg C): 218.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-013 (Modified Grain method) MP (exp database): 234 deg C Subcooled liquid VP: 2.39E-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): 1.009e+004 log Kow used: 0.24 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5000 mg/L ( deg C) Exper. Ref: SHIU,WY ET AL (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1279.4 mg/L Wat Sol (Exper. database match) = 5000.00 Exper. Ref: SHIU,WY ET AL (1990) 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 : 1.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.053E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.24 (exp database) Log Kaw used: -13.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2525 Biowin2 (Non-Linear Model) : 0.0492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2500 (weeks-months) Biowin4 (Primary Survey Model) : 3.4782 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7920 Biowin6 (MITI Non-Linear Model): 0.3249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7054 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): 3.19E-009 Pa (2.39E-011 mm Hg) Log Koa (Koawin est ): 13.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 941 Octanol/air (Koa) model: 6.61 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 = 131.6247 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 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 : 10 Log Koc: 1.000 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: 0.24 (expkow database) Volatilization from Water: Henry LC: 1.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.897E+011 hours (2.874E+010 days) Half-Life from Model Lake : 7.524E+012 hours (3.135E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00176 1.68 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 980 hr
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