Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(4S,7R,8S,9S,11E,13Z,16R)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadeca-11,13-diene-2,6-dione
Cc1nc(cs1)/C=C(\C)/[C@H]2C/C=C(\C=C\C[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C)/C
InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8-9,11,13,15,17,19,22-23,25,29,31H,10,12,14H2,1-7H3/b9-8+,16-11-,18-13+/t17-,19+,22+,23-,25-/m0/s1
AEAGZTSEFUFUKN-OKNXOETNSA-N
CSID:558769, http://www.chemspider.com/Chemical-Structure.558769.html (accessed 09:56, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.51 (Adapted Stein & Brown method) Melting Pt (deg C): 283.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-019 (Modified Grain method) Subcooled liquid VP: 6.62E-016 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): 0.3504 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.659E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -13.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8836 Biowin2 (Non-Linear Model) : 0.6838 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2678 (weeks-months) Biowin4 (Primary Survey Model) : 3.3849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3050 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8542 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): 8.83E-014 Pa (6.62E-016 mm Hg) Log Koa (Koawin est ): 17.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+007 Octanol/air (Koa) model: 2.04E+005 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 = 357.2996 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.554 Min Ozone Reaction: OVERALL Ozone Rate Constant = 188.725006 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 8.744 Min 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 : 2761 Log Koc: 3.441 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 = 2.344 (BCF = 221) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 2.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.945E+012 hours (2.06E+011 days) Half-Life from Model Lake : 5.395E+013 hours (2.248E+012 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.0053 0.121 1000 Water 17.2 900 1000 Soil 79.2 1.8e+003 1000 Sediment 3.61 8.1e+003 0 Persistence Time: 1.09e+003 hr
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