Try beta.chemspider
- Double-bond stereo
(2E,4Z,10Z,12E,15E,17E,19Z,25Z,27E,29E)-5,10,20,25-Tetramethyl-2,4,10,12,15,17,19,25,27,29-cyclotriacontadecaene-6,8,21,23-tetrayne-1,14-dione
O=C/1\C=C\C=C\C=C(/C#CC#C/C(=C\C=C/C=C/C(=O)\C=C\C=C(/C#CC#C/C(=C\C=C\1)C)C)C)C
InChI=1S/C34H28O2/c1-29-17-7-5-9-25-33(35)27-15-23-31(3)21-13-14-22-32(4)24-16-28-34(36)26-10-6-8-18-30(2)20-12-11-19-29/h5-10,15-18,23-28H,1-4H3/b7-5+,8-6+,25-9+,26-10+,27-15+,28-16+,29-17-,30-18-,31-23-,32-24-
QUXZQHPNJAUKRK-TXCBIICISA-N
CSID:8520027, http://www.chemspider.com/Chemical-Structure.8520027.html (accessed 00:21, Jul 6, 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) = 9.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.63 (Adapted Stein & Brown method) Melting Pt (deg C): 274.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-014 (Modified Grain method) Subcooled liquid VP: 4.64E-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): 6.101e-006 log Kow used: 9.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0396e-005 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 : 1.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.338E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.68 (KowWin est) Log Kaw used: -7.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5381 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1187 (months ) Biowin4 (Primary Survey Model) : 3.1272 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3458 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4424 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): 6.19E-009 Pa (4.64E-011 mm Hg) Log Koa (Koawin est ): 16.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 485 Octanol/air (Koa) model: 2.42E+004 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 = 543.8570 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 546.1180 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 14.160 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 14.102 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.714499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.802000 E-17 cm3/molecule-sec [Trans-] Half-Life = 120.328 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 119.565 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.292E+007 Log Koc: 7.360 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 = 1.133 (BCF = 13.59) log Kow used: 9.68 (estimated) Volatilization from Water: Henry LC: 1.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.065E+006 hours (4.438E+004 days) Half-Life from Model Lake : 1.162E+007 hours (4.841E+005 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00383 0.382 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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