Try beta.chemspider
- Double-bond stereo
2-[(2E,5E,7E,11E)-10-Hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraen-1-yl]-6-methoxy-3-methyl-4H-pyran-4-one
C/C=C(\C)/C(C(C)/C=C(\C)/C=C/C/C(=C/Cc1c(c(=O)cc(o1)OC)C)/C)O
InChI=1S/C24H34O4/c1-8-18(4)24(26)19(5)14-17(3)11-9-10-16(2)12-13-22-20(6)21(25)15-23(27-7)28-22/h8-9,11-12,14-15,19,24,26H,10,13H2,1-7H3/b11-9+,16-12+,17-14+,18-8+
VKAOERDMNZUNBK-AUTRRBDOSA-N
CSID:4944219, http://www.chemspider.com/Chemical-Structure.4944219.html (accessed 06:27, Apr 26, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.45 (Adapted Stein & Brown method) Melting Pt (deg C): 185.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-011 (Modified Grain method) Subcooled liquid VP: 7.88E-010 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): 0.02846 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.984E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0344 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4651 (weeks-months) Biowin4 (Primary Survey Model) : 3.3778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1185 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2154 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): 1.05E-007 Pa (7.88E-010 mm Hg) Log Koa (Koawin est ): 12.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.6 Octanol/air (Koa) model: 2.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 456.2623 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.879 Min Ozone Reaction: OVERALL Ozone Rate Constant = 200.524994 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 8.230 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.9 Log Koc: 2.033 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 = 4.372 (BCF = 2.354e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.096E+005 hours (4568 days) Half-Life from Model Lake : 1.196E+006 hours (4.984E+004 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.00183 0.11 1000 Water 2.53 900 1000 Soil 30.2 1.8e+003 1000 Sediment 67.3 8.1e+003 0 Persistence Time: 2.88e+003 hr
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