Try beta.chemspider
- Double-bond stereo
(1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one
CC1=CCCC(C1/C=C/C(=O)CCC=C)(C)C
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+
FXCYGAGBPZQRJE-ZHACJKMWSA-N
CSID:4517909, http://www.chemspider.com/Chemical-Structure.4517909.html (accessed 14:56, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.33 (Adapted Stein & Brown method) Melting Pt (deg C): 72.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00273 (Modified Grain method) MP (exp database): <25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4591 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41539 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 : 3.15E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.818E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -1.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4598 Biowin2 (Non-Linear Model) : 0.0782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4511 (weeks-months) Biowin4 (Primary Survey Model) : 3.3368 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3953 Biowin6 (MITI Non-Linear Model): 0.1797 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7185 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): 0.364 Pa (0.00273 mm Hg) Log Koa (Koawin est ): 7.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E-006 Octanol/air (Koa) model: 8.13E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000298 Mackay model : 0.000659 Octanol/air (Koa) model: 0.00065 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.8828 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 180.7228 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.710 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.768749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.337502 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.614 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4109 Log Koc: 3.614 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 = 3.636 (BCF = 4322) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 0.000315 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.389 hours Half-Life from Model Lake : 175.7 hours (7.321 days) Removal In Wastewater Treatment: Total removal: 89.87 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 percent Total to Air: 0.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.016 0.434 1000 Water 5.32 900 1000 Soil 51.4 1.8e+003 1000 Sediment 43.3 8.1e+003 0 Persistence Time: 1.68e+003 hr
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