Try beta.chemspider
- 6 of 8 defined stereocentres
(4aS,4bR,5S,6aS,6bS,9aR)-6b-(Chloroacetyl)-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
ClCC(=O)[C@]45OC(O[C@@H]5CC2[C@@]4(C[C@H](O)[C@]3(F)[C@]/1(/C=C\C(=O)\C=C\1CCC23)C)C)(C)C
InChI=1S/C24H30ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h7-9,15-17,19,28H,5-6,10-12H2,1-4H3/t15?,16?,17-,19+,21-,22-,23-,24+/m0/s1
WWDZEXIJJNQHFV-BPHAHLGOSA-N
CSID:8519335, http://www.chemspider.com/Chemical-Structure.8519335.html (accessed 06:21, Jun 1, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.79 (Adapted Stein & Brown method) Melting Pt (deg C): 217.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-013 (Modified Grain method) Subcooled liquid VP: 8.73E-011 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): 21.97 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 110.24 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 : 2.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.086E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -13.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0215 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0621 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3920 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3190 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8504 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): 1.16E-008 Pa (8.73E-011 mm Hg) Log Koa (Koawin est ): 15.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 258 Octanol/air (Koa) model: 1.42E+003 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 = 85.1162 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.508 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 : 51.61 Log Koc: 1.713 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 = 1.394 (BCF = 24.79) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 2.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.613E+011 hours (2.339E+010 days) Half-Life from Model Lake : 6.123E+012 hours (2.551E+011 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 7.93e-005 2.64 1000 Water 9.28 4.32e+003 1000 Soil 90.6 8.64e+003 1000 Sediment 0.133 3.89e+004 0 Persistence Time: 5.54e+003 hr
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