Try beta.chemspider
- 10 of 10 defined stereocentres
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-Ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione
CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)(C)O)C)C)O)C
InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1
ZFBRGCCVTUPRFQ-HWRKYNCUSA-N
CSID:389911, http://www.chemspider.com/Chemical-Structure.389911.html (accessed 14:02, Apr 26, 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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.34 (Adapted Stein & Brown method) Melting Pt (deg C): 249.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-016 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 582.7 log Kow used: 0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.758e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.65E-015 atm-m3/mole Group Method: 3.22E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.563E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -12.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0292 Biowin2 (Non-Linear Model) : 0.9275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6951 (weeks-months) Biowin4 (Primary Survey Model) : 3.7086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7111 Biowin6 (MITI Non-Linear Model): 0.0591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3841 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): 6.28E-012 Pa (4.71E-014 mm Hg) Log Koa (Koawin est ): 13.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E+005 Octanol/air (Koa) model: 4.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.2632 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.197 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 : 64.67 Log Koc: 1.811 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 = 0.500 (BCF = 3.162) log Kow used: 0.83 (estimated) Volatilization from Water: Henry LC: 8.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.358E+011 hours (5.658E+009 days) Half-Life from Model Lake : 1.481E+012 hours (6.173E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.147 2.39 1000 Water 48.3 900 1000 Soil 51.5 1.8e+003 1000 Sediment 0.0989 8.1e+003 0 Persistence Time: 670 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight