Try beta.chemspider
- 8 of 9 defined stereocentres
(4S)-4-(4-Fluorophenyl)-4-{[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}butanoic acid
Fc1ccc(cc1)[C@@H](O[C@H]4O[C@@H]5O[C@]3(OO[C@]52C(CC[C@@H](C)[C@@H]2CC3)[C@H]4C)C)CCC(=O)O
InChI=1S/C25H33FO7/c1-14-4-9-19-15(2)22(29-20(10-11-21(27)28)16-5-7-17(26)8-6-16)30-23-25(19)18(14)12-13-24(3,31-23)32-33-25/h5-8,14-15,18-20,22-23H,4,9-13H2,1-3H3,(H,27,28)/t14-,15-,18+,19?,20+,22+,23-,24+,25-/m1/s1
NYJRVVZQFCMWJL-ORCSUCAISA-N
CSID:9973015, http://www.chemspider.com/Chemical-Structure.9973015.html (accessed 15:10, May 23, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.59 (Adapted Stein & Brown method) Melting Pt (deg C): 224.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-011 (Modified Grain method) Subcooled liquid VP: 6.15E-009 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): 0.2031 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.345E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -13.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.6208 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6800 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2405 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0549 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1961 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): 8.2E-007 Pa (6.15E-009 mm Hg) Log Koa (Koawin est ): 17.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66 Octanol/air (Koa) model: 1.95E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.9174 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.142 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2726 Log Koc: 3.436 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 = 0.500 (BCF = 3.162) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 2.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.416E+011 hours (2.257E+010 days) Half-Life from Model Lake : 5.908E+012 hours (2.462E+011 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 7.43e-007 4.28 1000 Water 3.09 4.32e+003 1000 Soil 85.4 8.64e+003 1000 Sediment 11.5 3.89e+004 0 Persistence Time: 9.19e+003 hr
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