Try beta.chemspider
- 9 of 9 defined stereocentres
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,5-Dichloro-12-fluoro-6b-glycoloyl-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(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)Cl)Cl
InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
NJNWEGFJCGYWQT-VSXGLTOVSA-N
CSID:16735814, http://www.chemspider.com/Chemical-Structure.16735814.html (accessed 19:16, May 21, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.28 (Adapted Stein & Brown method) Melting Pt (deg C): 223.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-013 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 0.7453 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10157 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 : 3.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.332E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -9.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1493 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8128 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2416 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2104 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7056 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): 4.81E-009 Pa (3.61E-011 mm Hg) Log Koa (Koawin est ): 14.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 623 Octanol/air (Koa) model: 27.2 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 = 69.4615 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.848 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 : 85.33 Log Koc: 1.931 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 = 2.522 (BCF = 332.5) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 3.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.87E+008 hours (1.612E+007 days) Half-Life from Model Lake : 4.222E+009 hours (1.759E+008 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.0228 3.14 1000 Water 5.62 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 3.86 3.89e+004 0 Persistence Time: 5.22e+003 hr
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