Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(4S,5S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-5,7,9-trimethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]oxacyclohexadec-13-ene-2,6-dione
C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H]([C@@H](C(=O)[C@@H]([C@H]1O)C)C)O)/C(=C/C2=CSC(=N2)C)/C
InChI=1S/C25H37NO5S/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17-,18+,21-,22-,24-/m0/s1
GGEZPMGQYPDHAV-PPIKOIBXSA-N
CSID:8087901, http://www.chemspider.com/Chemical-Structure.8087901.html (accessed 08:12, May 3, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.89 (Adapted Stein & Brown method) Melting Pt (deg C): 275.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-018 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 0.5592 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.778E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -14.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0800 Biowin2 (Non-Linear Model) : 0.9461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5374 (weeks-months) Biowin4 (Primary Survey Model) : 3.5759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3598 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4879 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): 3.39E-013 Pa (2.54E-015 mm Hg) Log Koa (Koawin est ): 18.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E+006 Octanol/air (Koa) model: 2.77E+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 = 227.6490 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 108.724998 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 15.178 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 : 1134 Log Koc: 3.054 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 = 2.311 (BCF = 204.6) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 1.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.163E+012 hours (2.985E+011 days) Half-Life from Model Lake : 7.814E+013 hours (3.256E+012 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.00892 0.207 1000 Water 17.2 900 1000 Soil 79.5 1.8e+003 1000 Sediment 3.28 8.1e+003 0 Persistence Time: 1.09e+003 hr
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