Try beta.chemspider
- Double-bond stereo
- 5 of 7 defined stereocentres
(3Z,6R,10S,13R,14S,15S)-10,14-Dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
O=C1[C@@H]([C@@H](O)[C@@H](C)C4CC4CC(=C/C[C@@H](OC(=O)C[C@H](O)C1(C)C)c3ccc2oc(nc2c3)C)\C)C
InChI=1S/C29H39NO6/c1-15-7-9-23(19-8-10-24-22(13-19)30-18(4)35-24)36-26(32)14-25(31)29(5,6)28(34)17(3)27(33)16(2)21-12-20(21)11-15/h7-8,10,13,16-17,20-21,23,25,27,31,33H,9,11-12,14H2,1-6H3/b15-7-/t16-,17+,20?,21?,23+,25-,27-/m0/s1
CXLDVSZZQGYYEV-OQMGWRFESA-N
CSID:9729845, http://www.chemspider.com/Chemical-Structure.9729845.html (accessed 20:57, Jul 5, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.88 (Adapted Stein & Brown method) Melting Pt (deg C): 291.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-019 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.09578 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.408E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -14.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8798 Biowin2 (Non-Linear Model) : 0.6589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2502 (weeks-months) Biowin4 (Primary Survey Model) : 3.3734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3012 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7924 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): 2.52E-014 Pa (1.89E-016 mm Hg) Log Koa (Koawin est ): 19.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+008 Octanol/air (Koa) model: 6.32E+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 = 174.8228 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.006E+004 Log Koc: 4.002 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 = 2.806 (BCF = 640.2) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 3.37E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.876E+013 hours (1.615E+012 days) Half-Life from Model Lake : 4.228E+014 hours (1.762E+013 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.0171 0.446 1000 Water 14.8 900 1000 Soil 72.7 1.8e+003 1000 Sediment 12.5 8.1e+003 0 Persistence Time: 1.21e+003 hr
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