Try beta.chemspider
- Double-bond stereo
(1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one
CCC(=O)/C=C/C1C(=CCCC1(C)C)C
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+
VPKMGDRERYMTJX-CMDGGOBGSA-N
CSID:4521710, http://www.chemspider.com/Chemical-Structure.4521710.html (accessed 13:49, May 21, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.02 (Adapted Stein & Brown method) Melting Pt (deg C): 53.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00651 (Modified Grain method) Subcooled liquid VP: 0.0119 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): 3.328 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2274 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 : 2.40E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.311E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -2.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4722 Biowin2 (Non-Linear Model) : 0.1094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months) Biowin4 (Primary Survey Model) : 3.3744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4052 Biowin6 (MITI Non-Linear Model): 0.2206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6035 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): 1.59 Pa (0.0119 mm Hg) Log Koa (Koawin est ): 6.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E-006 Octanol/air (Koa) model: 1.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.83E-005 Mackay model : 0.000151 Octanol/air (Koa) model: 0.000121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.3095 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 151.1495 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1208 Log Koc: 3.082 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 = 2.984 (BCF = 964.7) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 0.00024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.97 hours Half-Life from Model Lake : 174.7 hours (7.278 days) Removal In Wastewater Treatment: Total removal: 70.99 percent Total biodegradation: 0.60 percent Total sludge adsorption: 67.55 percent Total to Air: 2.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0276 0.466 1000 Water 9.59 900 1000 Soil 76.9 1.8e+003 1000 Sediment 13.5 8.1e+003 0 Persistence Time: 1.12e+003 hr
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