Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-Fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecane
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC5=CC=C(C=C5)F)C
InChI=1S/C21H27FO5/c1-12-4-9-17-13(2)18(23-15-7-5-14(22)6-8-15)24-19-21(17)16(12)10-11-20(3,25-19)26-27-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18+,19-,20+,21-/m1/s1
QBWAUDCKUYPUNV-DLJUDYGDSA-N
CSID:8391336, http://www.chemspider.com/Chemical-Structure.8391336.html (accessed 14:39, May 13, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.33 (Adapted Stein & Brown method) Melting Pt (deg C): 165.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-007 (Modified Grain method) Subcooled liquid VP: 3.51E-006 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): 0.132 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.791E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -7.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1733 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4562 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0660 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1247 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0326 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): 0.000468 Pa (3.51E-006 mm Hg) Log Koa (Koawin est ): 12.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00641 Octanol/air (Koa) model: 1.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.339 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.8862 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.074E+004 Log Koc: 4.317 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 = 3.356 (BCF = 2269) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 8.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.401E+006 hours (5.837E+004 days) Half-Life from Model Lake : 1.528E+007 hours (6.368E+005 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00134 5.47 1000 Water 2.45 4.32e+003 1000 Soil 76.3 8.64e+003 1000 Sediment 21.3 3.89e+004 0 Persistence Time: 1.01e+004 hr
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