Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3aS,4aS,6R,6aS,7aR,8E,11aR)-1,1,3a,6,9-Pentamethyl-1,2,4a,5,6,6a,11,11a-octahydrocyclopenta[4',5']cyclonona[1',2':2,3]cyclopenta[1,2-b]oxirene-3,4,10(3aH)-trione
C[C@@H]1C[C@@H]2C(=O)[C@]3([C@H](CC(=O)/C(=C/[C@]24[C@H]1O4)/C)C(CC3=O)(C)C)C
InChI=1S/C20H26O4/c1-10-6-12-16(23)19(5)14(18(3,4)9-15(19)22)7-13(21)11(2)8-20(12)17(10)24-20/h8,10,12,14,17H,6-7,9H2,1-5H3/b11-8+/t10-,12-,14-,17+,19+,20-/m1/s1
AHQGAOBRELESIP-KDBIIAICSA-N
CSID:4952590, http://www.chemspider.com/Chemical-Structure.4952590.html (accessed 23:31, Apr 23, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.57 (Adapted Stein & Brown method) Melting Pt (deg C): 180.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-008 (Modified Grain method) Subcooled liquid VP: 3.62E-006 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): 15.45 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.445E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -11.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2884 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7565 (months ) Biowin4 (Primary Survey Model) : 2.8343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4039 Biowin6 (MITI Non-Linear Model): 0.0429 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2732 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): 0.000483 Pa (3.62E-006 mm Hg) Log Koa (Koawin est ): 14.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00622 Octanol/air (Koa) model: 179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.183 Mackay model : 0.332 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.4263 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.132 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): 0.258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 540 Log Koc: 2.732 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.960E+010 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 4.594E+009 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.002 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.753 (BCF = 56.61) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 5.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.043E+010 hours (8.511E+008 days) Half-Life from Model Lake : 2.228E+011 hours (9.285E+009 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 3.36e-007 2.07 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.395 1.3e+004 0 Persistence Time: 2.75e+003 hr
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