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- 5 of 7 defined stereocentres
(3R,3aS,5R,5aS,8aR)-5-Hydroxy-6-oxo-5-pentyltetrahydro-2H,5H-difuro[3,2-b:3',4'-c]furan-3-yl 3-(4-hydroxycyclohexyl)propanoate
O=C2OC[C@@]43OC[C@@H](OC(=O)CCC1CCC(O)CC1)[C@@H]4O[C@@](O)([C@@H]23)CCCCC
InChI=1S/C22H34O8/c1-2-3-4-11-22(26)18-20(25)27-13-21(18)19(30-22)16(12-28-21)29-17(24)10-7-14-5-8-15(23)9-6-14/h14-16,18-19,23,26H,2-13H2,1H3/t14?,15?,16-,18+,19+,21+,22-/m1/s1
BSHITOATBHUAJE-CSWRFCENSA-N
CSID:8773885, http://www.chemspider.com/Chemical-Structure.8773885.html (accessed 19:03, May 21, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.05 (Adapted Stein & Brown method) Melting Pt (deg C): 234.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-014 (Modified Grain method) Subcooled liquid VP: 1.88E-012 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): 111.5 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 960.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.234E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -14.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0974 Biowin2 (Non-Linear Model) : 0.0969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5538 (weeks-months) Biowin4 (Primary Survey Model) : 3.7625 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9075 Biowin6 (MITI Non-Linear Model): 0.5153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6346 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): 2.51E-010 Pa (1.88E-012 mm Hg) Log Koa (Koawin est ): 16.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+004 Octanol/air (Koa) model: 7.28E+003 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 = 64.4698 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.991 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 = 0.449 (BCF = 2.809) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 2.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.742E+013 hours (1.976E+012 days) Half-Life from Model Lake : 5.173E+014 hours (2.155E+013 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.000214 3.98 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.19e+003 hr
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