Try beta.chemspider
- 9 of 9 defined stereocentres
Methyl [(2R,6S)-6-{(2S,4S)-2,4-dihydroxy-5-[(2R,3S,6R,8R,9S)-8-(hydroxymethyl)-9-methoxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-2-yl]pentyl}tetrahydro-2H-pyran-2-yl]acetate
O=C(OC)C[C@@H]1O[C@@H](CCC1)C[C@@H](O)C[C@H](O)C[C@H]3O[C@]2(O[C@@H]([C@@H](OC)CC2)CO)/C=C\[C@@H]3C
InChI=1S/C25H42O9/c1-16-7-9-25(10-8-21(30-2)23(15-26)34-25)33-22(16)13-18(28)11-17(27)12-19-5-4-6-20(32-19)14-24(29)31-3/h7,9,16-23,26-28H,4-6,8,10-15H2,1-3H3/t16-,17-,18-,19-,20+,21-,22+,23+,25-/m0/s1
TZLMGCYVLWNRFK-FZQWIVSASA-N
CSID:9845036, http://www.chemspider.com/Chemical-Structure.9845036.html (accessed 01:58, Jul 4, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.12 (Adapted Stein & Brown method) Melting Pt (deg C): 250.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-016 (Modified Grain method) Subcooled liquid VP: 4.1E-014 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): 2.537 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.710E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -16.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4071 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4972 (weeks-months) Biowin4 (Primary Survey Model) : 3.5706 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4978 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9079 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): 5.47E-012 Pa (4.1E-014 mm Hg) Log Koa (Koawin est ): 19.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.49E+005 Octanol/air (Koa) model: 4.45E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.7734 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.680 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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]: Total Kb for pH > 8 at 25 deg C : 8.260E-002 L/mol-sec Kb Half-Life at pH 8: 97.114 days Kb Half-Life at pH 7: 2.659 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.587 (BCF = 38.62) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 1.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.025E+015 hours (4.271E+013 days) Half-Life from Model Lake : 1.118E+016 hours (4.659E+014 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.000351 1.29 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.277 8.1e+003 0 Persistence Time: 1.77e+003 hr
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