Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(4S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-16-[(1E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-5,5,7,9-tetramethyloxacyclohexadec-13-ene-2,6-dione
C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/CO
InChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16-,17+,21-,22-,24-/m0/s1
RPXWIALRKLAACL-PNJPVOQVSA-N
CSID:9093272, http://www.chemspider.com/Chemical-Structure.9093272.html (accessed 16:15, Jul 27, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.83 (Adapted Stein & Brown method) Melting Pt (deg C): 298.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-020 (Modified Grain method) Subcooled liquid VP: 1.14E-017 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): 2.63 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 548.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.519E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -15.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0405 Biowin2 (Non-Linear Model) : 0.8621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4189 (weeks-months) Biowin4 (Primary Survey Model) : 3.5086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5362 Biowin6 (MITI Non-Linear Model): 0.0299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7028 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): 1.52E-015 Pa (1.14E-017 mm Hg) Log Koa (Koawin est ): 18.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+009 Octanol/air (Koa) model: 5.58E+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 = 229.6627 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 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 : 3294 Log Koc: 3.518 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 = 0.882 (BCF = 7.623) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 8.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.523E+014 hours (6.347E+012 days) Half-Life from Model Lake : 1.662E+015 hours (6.924E+013 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.00966 0.206 1000 Water 20 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.365 8.1e+003 0 Persistence Time: 1.01e+003 hr
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