Try beta.chemspider
- 8 of 9 defined stereocentres
(4aS,4bR,5S,6aS,6bR,9aR,10aS,10bS)-6b-[(1R)-1,2-Dihydroxyethyl]-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol- 2-one
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(CO)O)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-19,26,28-29H,5-6,10-12H2,1-4H3/t15-,16-,17-,18?,19+,21-,22-,23-,24+/m0/s1
JYKRRRNPVWYOKT-RTNTZFPFSA-N
CSID:10162757, http://www.chemspider.com/Chemical-Structure.10162757.html (accessed 01:07, Apr 26, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.21 (Adapted Stein & Brown method) Melting Pt (deg C): 228.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-014 (Modified Grain method) Subcooled liquid VP: 1.54E-012 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): 68.06 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.524E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -12.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5916 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6140 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7974 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5207 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3441 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): 2.05E-010 Pa (1.54E-012 mm Hg) Log Koa (Koawin est ): 14.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+004 Octanol/air (Koa) model: 89.9 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 = 115.9971 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs 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 : 27.61 Log Koc: 1.441 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 = 0.585 (BCF = 3.846) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 3.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.921E+011 hours (1.634E+010 days) Half-Life from Model Lake : 4.277E+012 hours (1.782E+011 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.0128 2 1000 Water 33.8 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 0.0991 3.89e+004 0 Persistence Time: 2.04e+003 hr
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