Try beta.chemspider
4-Isopropylidene-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one
CC(=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C
InChI=1S/C17H26O/c1-11(2)12-9-13(16(3,4)5)15(18)14(10-12)17(6,7)8/h9-10H,1-8H3
YEAYMYQESISKPS-UHFFFAOYSA-N
CSID:195818, http://www.chemspider.com/Chemical-Structure.195818.html (accessed 10:44, May 11, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.47 (Adapted Stein & Brown method) Melting Pt (deg C): 85.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000454 (Modified Grain method) Subcooled liquid VP: 0.00172 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): 0.1322 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68978 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 : 2.87E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.113E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -1.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2692 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2079 (months ) Biowin4 (Primary Survey Model) : 3.1631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2478 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0079 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): 0.229 Pa (0.00172 mm Hg) Log Koa (Koawin est ): 8.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-005 Octanol/air (Koa) model: 3.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000472 Mackay model : 0.00105 Octanol/air (Koa) model: 0.00247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.1978 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.294 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.397499 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.976 Min Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3971 Log Koc: 3.599 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 = 4.054 (BCF = 1.133e+004) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 0.000287 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.804 hours Half-Life from Model Lake : 184 hours (7.668 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.84 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00966 0.611 1000 Water 2.38 1.44e+003 1000 Soil 39.2 2.88e+003 1000 Sediment 58.4 1.3e+004 0 Persistence Time: 3.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight