Try beta.chemspider
- 7 of 8 defined stereocentres
3-({[(4S,5R,8S,9R,10R,12R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]carbonyl}oxy)propanoic acid
C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)C(=O)OCCC(=O)O)C
InChI=1S/C19H28O8/c1-10-4-5-13-11(2)15(16(22)23-9-7-14(20)21)24-17-19(13)12(10)6-8-18(3,25-17)26-27-19/h10-13,15,17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,15-,17-,18-,19?/m1/s1
STDCFPSMNWMLAD-ONGSTUGYSA-N
CSID:16735675, http://www.chemspider.com/Chemical-Structure.16735675.html (accessed 11:52, Apr 24, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.22 (Adapted Stein & Brown method) Melting Pt (deg C): 196.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-009 (Modified Grain method) Subcooled liquid VP: 2.05E-007 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): 28.3 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.14 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 : 3.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.788E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -11.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2517 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4106 (weeks-months) Biowin4 (Primary Survey Model) : 3.5798 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4822 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4183 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): 2.73E-005 Pa (2.05E-007 mm Hg) Log Koa (Koawin est ): 14.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.11 Octanol/air (Koa) model: 152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.799 Mackay model : 0.898 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6263 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.49 Log Koc: 1.823 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.099E-004 L/mol-sec Kb Half-Life at pH 8: 199.890 years Kb Half-Life at pH 7: 1998.904 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 3.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.256E+010 hours (1.357E+009 days) Half-Life from Model Lake : 3.552E+011 hours (1.48E+010 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 1.8e-006 6.65 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.266 8.1e+003 0 Persistence Time: 1.77e+003 hr
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