Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2E)-1-[(1S,4S,6S,10R,12S)-4,12-Dimethyl-9-methylene-5-oxatricyclo[8.2.0.0~4,6~]dodec-12-yl]-4-hydroxy-4-methyl-2-penten-1-one
C[C@]12CC[C@H]3[C@@H](C[C@]3(C)C(=O)/C=C/C(C)(C)O)C(=C)CC[C@@H]1O2
InChI=1S/C20H30O3/c1-13-6-7-17-20(5,23-17)11-8-15-14(13)12-19(15,4)16(21)9-10-18(2,3)22/h9-10,14-15,17,22H,1,6-8,11-12H2,2-5H3/b10-9+/t14-,15-,17-,19-,20-/m0/s1
ZADUJBOYWSBTGW-JQVHTRMZSA-N
CSID:8240033, http://www.chemspider.com/Chemical-Structure.8240033.html (accessed 06:21, Apr 25, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.34 (Adapted Stein & Brown method) Melting Pt (deg C): 143.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-008 (Modified Grain method) Subcooled liquid VP: 4.97E-007 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): 17.24 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.608E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -9.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2964 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8279 (months ) Biowin4 (Primary Survey Model) : 2.8960 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2491 Biowin6 (MITI Non-Linear Model): 0.0228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9098 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): 6.63E-005 Pa (4.97E-007 mm Hg) Log Koa (Koawin est ): 12.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0453 Octanol/air (Koa) model: 1.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.6361 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 125.4761 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.082 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.287500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.362 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.003 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159.3 Log Koc: 2.202 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.159E+001 L/mol-sec Ka Half-Life at pH 7: 6.919 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.234 (BCF = 171.4) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 2.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.728E+007 hours (1.97E+006 days) Half-Life from Model Lake : 5.157E+008 hours (2.149E+007 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.000304 1.96 1000 Water 8.76 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.88e+003 hr
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