Try beta.chemspider
- Double-bond stereo
(5E)-2,8,10,10-Tetramethyl-5-undecen-4-one
CC(C)CC(=O)/C=C/CC(C)CC(C)(C)C
InChI=1S/C15H28O/c1-12(2)10-14(16)9-7-8-13(3)11-15(4,5)6/h7,9,12-13H,8,10-11H2,1-6H3/b9-7+
ZFZLHYPRXPPHOH-VQHVLOKHSA-N
CSID:4731431, http://www.chemspider.com/Chemical-Structure.4731431.html (accessed 18:56, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.55 (Adapted Stein & Brown method) Melting Pt (deg C): 20.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0244 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6901 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64311 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 : 6.96E-004 atm-m3/mole Group Method: 8.88E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.044E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -1.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4636 Biowin2 (Non-Linear Model) : 0.0868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4687 (weeks-months) Biowin4 (Primary Survey Model) : 3.3483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2917 Biowin6 (MITI Non-Linear Model): 0.1889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7682 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): 3.27 Pa (0.0245 mm Hg) Log Koa (Koawin est ): 7.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E-007 Octanol/air (Koa) model: 2.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.32E-005 Mackay model : 7.35E-005 Octanol/air (Koa) model: 0.000204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.6882 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.5282 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.954 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 5.33E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1608 Log Koc: 3.206 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 = 3.515 (BCF = 3272) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.516 hours Half-Life from Model Lake : 153.1 hours (6.377 days) Removal In Wastewater Treatment: Total removal: 88.50 percent Total biodegradation: 0.71 percent Total sludge adsorption: 85.50 percent Total to Air: 2.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.161 3.62 1000 Water 5.71 900 1000 Soil 59.7 1.8e+003 1000 Sediment 34.4 8.1e+003 0 Persistence Time: 1.45e+003 hr
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