Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(4S,8S,10E,16R,17R)-4,16-Dihydroxy-15,15,17-trimethyl-8-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-7-oxaspiro[2.15]octadec-10-ene-6,18-dione
O=C1[C@H](C)[C@@H](O)C(C)(C)CCC/C=C/C[C@H](OC(=O)C[C@H](O)C12CC2)/C(=C/c3nc(sc3)C)C
InChI=1S/C27H39NO5S/c1-17(14-20-16-34-19(3)28-20)21-10-8-6-7-9-11-26(4,5)24(31)18(2)25(32)27(12-13-27)22(29)15-23(30)33-21/h6,8,14,16,18,21-22,24,29,31H,7,9-13,15H2,1-5H3/b8-6+,17-14+/t18-,21+,22+,24-/m1/s1
NBKMDUOXBCKLRW-VKGFXKQUSA-N
CSID:8966524, http://www.chemspider.com/Chemical-Structure.8966524.html (accessed 08:01, Jun 17, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.13 (Adapted Stein & Brown method) Melting Pt (deg C): 282.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-018 (Modified Grain method) Subcooled liquid VP: 7.94E-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): 0.08002 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.018E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -14.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6997 Biowin2 (Non-Linear Model) : 0.2785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0556 (months ) Biowin4 (Primary Survey Model) : 3.2315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4321 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4752 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): 1.06E-013 Pa (7.94E-016 mm Hg) Log Koa (Koawin est ): 18.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83E+007 Octanol/air (Koa) model: 2.2E+006 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 = 222.7404 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 3264 Log Koc: 3.514 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 = 2.923 (BCF = 836.9) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 1.37E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.457E+012 hours (3.94E+011 days) Half-Life from Model Lake : 1.032E+014 hours (4.299E+012 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.00509 0.207 1000 Water 10.8 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 17 1.3e+004 0 Persistence Time: 1.93e+003 hr
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