Try beta.chemspider
- 10 of 10 defined stereocentres
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyloxacyclotetradecane-2,10-dione
O=C1O[C@@H]([C@@H]([C@H](O)[C@H](C(=O)[C@@](O)(C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H]1C)CO)C)C)CC
InChI=1S/C21H38O8/c1-7-15-11(3)17(24)13(5)19(26)21(28,9-22)8-10(2)16(23)12(4)18(25)14(6)20(27)29-15/h10-18,22-25,28H,7-9H2,1-6H3/t10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1
PREIDDIPLSAKJR-MYNQSKDESA-N
CSID:8355807, http://www.chemspider.com/Chemical-Structure.8355807.html (accessed 06:01, Jun 5, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.79 (Adapted Stein & Brown method) Melting Pt (deg C): 269.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-018 (Modified Grain method) Subcooled liquid VP: 1.57E-015 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): 128.3 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5324e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.386E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -10.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1803 Biowin2 (Non-Linear Model) : 0.9689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8198 (weeks ) Biowin4 (Primary Survey Model) : 3.8150 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8737 Biowin6 (MITI Non-Linear Model): 0.1401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6225 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.09E-013 Pa (1.57E-015 mm Hg) Log Koa (Koawin est ): 11.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E+007 Octanol/air (Koa) model: 0.134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.915 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.5924 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.433 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 : 128.5 Log Koc: 2.109 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 = 0.438 (BCF = 2.744) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 1.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.872E+008 hours (3.697E+007 days) Half-Life from Model Lake : 9.679E+009 hours (4.033E+008 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.282 2.87 1000 Water 36.5 360 1000 Soil 63.1 720 1000 Sediment 0.0859 3.24e+003 0 Persistence Time: 419 hr
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