Try beta.chemspider
- 9 of 9 defined stereocentres
(1R,2R,5R,8R,9S,10R,12R,13S)-12,13-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadecane-9-carboxylic acid
CC12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O
InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1
IGZIQAJJXGRAJF-TXZPEUJSSA-N
CSID:4445247, http://www.chemspider.com/Chemical-Structure.4445247.html (accessed 13:46, May 23, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.25 (Adapted Stein & Brown method) Melting Pt (deg C): 221.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-013 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 4574 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1067.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.163E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -13.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5942 Biowin2 (Non-Linear Model) : 0.4626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6176 (weeks-months) Biowin4 (Primary Survey Model) : 3.7582 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9118 Biowin6 (MITI Non-Linear Model): 0.4344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1324 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): 1.96E-009 Pa (1.47E-011 mm Hg) Log Koa (Koawin est ): 13.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+003 Octanol/air (Koa) model: 14.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.8676 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.495 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 : 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: 0.63 (estimated) Volatilization from Water: Henry LC: 1.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.105E+011 hours (2.544E+010 days) Half-Life from Model Lake : 6.66E+012 hours (2.775E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00211 2.65 1000 Water 43.8 900 1000 Soil 56.1 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1e+003 hr
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