Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,7,11-trimethyl-2,4,6,8,10,12-tridecahexaenal
C/C(=C\C=C\C=C(\C=O)/C)/C=C/C=C(/C=C/[C@@]12O[C@@]1(C[C@H](C[C@]2(C)C)O)C)\C
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1
CAXVJDRXJFKYQP-LKODNMENSA-N
CSID:4445489, http://www.chemspider.com/Chemical-Structure.4445489.html (accessed 12:13, Apr 24, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.15 (Adapted Stein & Brown method) Melting Pt (deg C): 177.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-011 (Modified Grain method) Subcooled liquid VP: 1.73E-009 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): 0.02633 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.526E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -8.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1096 Biowin2 (Non-Linear Model) : 0.0616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8911 (months ) Biowin4 (Primary Survey Model) : 3.1518 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4610 Biowin6 (MITI Non-Linear Model): 0.0491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5082 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): 2.31E-007 Pa (1.73E-009 mm Hg) Log Koa (Koawin est ): 14.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13 Octanol/air (Koa) model: 208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 387.6281 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.867 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.372399 E-17 cm3/molecule-sec Half-Life = 0.101 Days (at 7E11 mol/cm3) Half-Life = 2.418 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3792 Log Koc: 3.579 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.218E+013 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.855E+012 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.424 (BCF = 2.657e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 1.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.675E+006 hours (3.615E+005 days) Half-Life from Model Lake : 9.464E+007 hours (3.943E+006 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00531 0.52 1000 Water 1.78 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66.1 1.3e+004 0 Persistence Time: 4.47e+003 hr
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