- 7 of 8 defined stereocentres
1-[(4aS,5S,6aS,6bS,9aS,10aS,10bS)-2-Chloro-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,9a,10,10a,10b,11-decahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-hydroxyethanone
C[C@]12C[C@@H](C3([C@H]([C@@H]1C[C@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CC=C5[C@@]3(C=CC(=C5)Cl)C)F)O
InChI=1S/C24H30ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(25)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-27/h5,7-9,15-17,19,27-28H,6,10-12H2,1-4H3/t15-,16-,17-,19-,21-,22-,23?,24+/m0/s1
YTIVSKLVOYYROL-TVHBQBCYSA-N
CSID:119670, http://www.chemspider.com/Chemical-Structure.119670.html (accessed 01:07, Apr 20, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.36 (Adapted Stein & Brown method) Melting Pt (deg C): 216.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-013 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.1304 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7901 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.353E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -6.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8696 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2445 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5436 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3489 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2792 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): 4.35E-009 Pa (3.26E-011 mm Hg) Log Koa (Koawin est ): 11.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 690 Octanol/air (Koa) model: 0.0849 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.1138 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.844 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.253330 E-17 cm3/molecule-sec Half-Life = 0.914 Days (at 7E11 mol/cm3) Half-Life = 21.945 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 = 2.942 (BCF = 874.7) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 3.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.279E+005 hours (1.366E+004 days) Half-Life from Model Lake : 3.577E+006 hours (1.491E+005 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.013 1.57 1000 Water 5.03 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 13.2 3.89e+004 0 Persistence Time: 5.33e+003 hr
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