Try beta.chemspider
- 8 of 8 defined stereocentres
(1R,2R,5R,8R,9S,10R,11S,12S)-12-Hydroxy-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
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
SEEGHKWOBVVBTQ-NFMPGMCNSA-N
CSID:83756, http://www.chemspider.com/Chemical-Structure.83756.html (accessed 09:02, May 6, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.43 (Adapted Stein & Brown method) Melting Pt (deg C): 205.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-012 (Modified Grain method) Subcooled liquid VP: 5.56E-010 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): 3129 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.201 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 : 4.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.531E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -11.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4441 Biowin2 (Non-Linear Model) : 0.2666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4975 (weeks-months) Biowin4 (Primary Survey Model) : 3.6547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7844 Biowin6 (MITI Non-Linear Model): 0.3105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3317 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): 7.41E-008 Pa (5.56E-010 mm Hg) Log Koa (Koawin est ): 13.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.5 Octanol/air (Koa) model: 4.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.5210 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 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 : 108.9 Log Koc: 2.037 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: 1.55 (estimated) Volatilization from Water: Henry LC: 4.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.469E+010 hours (1.029E+009 days) Half-Life from Model Lake : 2.694E+011 hours (1.122E+010 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.00104 1.71 1000 Water 32 900 1000 Soil 67.9 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight