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- Double-bond stereo
(2Z,6E)-2,6-Bis(3-ethoxy-4-isopropoxybenzylidene)cyclohexanone
CCOc1cc(ccc1OC(C)C)/C=C/2\CCC/C(=C/c3ccc(c(c3)OCC)OC(C)C)/C2=O
InChI=1S/C30H38O5/c1-7-32-28-18-22(12-14-26(28)34-20(3)4)16-24-10-9-11-25(30(24)31)17-23-13-15-27(35-21(5)6)29(19-23)33-8-2/h12-21H,7-11H2,1-6H3/b24-16-,25-17+
KRFCZHAAUFBNQD-DRPBVWSQSA-N
CSID:4867965, http://www.chemspider.com/Chemical-Structure.4867965.html (accessed 15:00, Jun 16, 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) = 7.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.09 (Adapted Stein & Brown method) Melting Pt (deg C): 239.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-012 (Modified Grain method) Subcooled liquid VP: 9.02E-010 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): 0.000327 log Kow used: 7.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1666e-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 : 2.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.281E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.58 (KowWin est) Log Kaw used: -9.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0542 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8865 (months ) Biowin4 (Primary Survey Model) : 3.4434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3077 Biowin6 (MITI Non-Linear Model): 0.0519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6806 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): 1.2E-007 Pa (9.02E-010 mm Hg) Log Koa (Koawin est ): 17.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.9 Octanol/air (Koa) model: 8.59E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.2006 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.942 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.052E+007 Log Koc: 7.022 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 = 4.010 (BCF = 1.022e+004) log Kow used: 7.58 (estimated) Volatilization from Water: Henry LC: 2.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.815E+008 hours (2.006E+007 days) Half-Life from Model Lake : 5.253E+009 hours (2.189E+008 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00381 0.657 1000 Water 1.33 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 5.21e+003 hr
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