- 8 of 8 defined stereocentres
(4aR,4bS,5S,6aS,6bS,9aS,10aS,10bS)-6b-(Chloroacetyl)-5-hydroxy-4a,6a,8,8-tetramethyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O
InChI=1S/C24H33ClO5/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h9,15-17,19-20,27H,5-8,10-12H2,1-4H3/t15-,16-,17-,19-,20+,22-,23-,24+/m0/s1
FXFIRGYQADSTIQ-JGHJVBRBSA-N
CSID:144386, http://www.chemspider.com/Chemical-Structure.144386.html (accessed 08:19, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.26 (Adapted Stein & Brown method) Melting Pt (deg C): 219.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-013 (Modified Grain method) Subcooled liquid VP: 6.84E-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): 15 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 200.04 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 : 2.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.208E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -13.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8299 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3095 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5684 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3211 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5697 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): 9.12E-009 Pa (6.84E-011 mm Hg) Log Koa (Koawin est ): 16.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 329 Octanol/air (Koa) model: 2.7E+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 = 133.1793 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 32.73 Log Koc: 1.515 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 = 1.634 (BCF = 43.1) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 2.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.142E+011 hours (2.143E+010 days) Half-Life from Model Lake : 5.61E+012 hours (2.337E+011 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 9.21e-005 1.79 1000 Water 6.67 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.203 3.89e+004 0 Persistence Time: 6.56e+003 hr
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