Try beta.chemspider
- 8 of 8 defined stereocentres
4-Oxo-4-(2-{[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}ethoxy)butanoic acid
O=C(O)CCC(=O)OCCO[C@H]3O[C@@H]4O[C@]2(OO[C@]41[C@@H](CC[C@@H](C)[C@@H]1CC2)[C@H]3C)C
InChI=1S/C21H32O9/c1-12-4-5-15-13(2)18(26-11-10-25-17(24)7-6-16(22)23)27-19-21(15)14(12)8-9-20(3,28-19)29-30-21/h12-15,18-19H,4-11H2,1-3H3,(H,22,23)/t12-,13-,14+,15+,18+,19-,20+,21-/m1/s1
VRHLYDXNMADXGI-IVWDYAGZSA-N
CSID:9692341, http://www.chemspider.com/Chemical-Structure.9692341.html (accessed 19:33, May 16, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.48 (Adapted Stein & Brown method) Melting Pt (deg C): 212.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-010 (Modified Grain method) Subcooled liquid VP: 2.67E-008 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): 19.09 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Peroxy Acids-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.915E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -14.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6195 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3068 (weeks-months) Biowin4 (Primary Survey Model) : 3.5080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4544 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6236 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): 3.56E-006 Pa (2.67E-008 mm Hg) Log Koa (Koawin est ): 17.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.843 Octanol/air (Koa) model: 7.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2114 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.24 Log Koc: 1.347 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.923E-001 L/mol-sec Kb Half-Life at pH 8: 41.724 days Kb Half-Life at pH 7: 1.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 5.88E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.061E+013 hours (8.588E+011 days) Half-Life from Model Lake : 2.248E+014 hours (9.369E+012 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 2.19e-008 5.11 1000 Water 13.6 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.218 8.1e+003 0 Persistence Time: 1.75e+003 hr
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