Try beta.chemspider
- Double-bond stereo
(2E)-1-(1-Hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
COc1cc(cc(c1OC)OC)/C=C/C(=O)C2(CCCCC2)O
InChI=1S/C18H24O5/c1-21-14-11-13(12-15(22-2)17(14)23-3)7-8-16(19)18(20)9-5-4-6-10-18/h7-8,11-12,20H,4-6,9-10H2,1-3H3/b8-7+
MTJBWWIJQZJPOV-BQYQJAHWSA-N
CSID:1239149, http://www.chemspider.com/Chemical-Structure.1239149.html (accessed 16:50, Jul 27, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.46 (Adapted Stein & Brown method) Melting Pt (deg C): 163.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-009 (Modified Grain method) Subcooled liquid VP: 4.31E-008 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): 52.22 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4587 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 : 6.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.316E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -8.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8136 Biowin2 (Non-Linear Model) : 0.9538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0822 (months ) Biowin4 (Primary Survey Model) : 3.4412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6587 Biowin6 (MITI Non-Linear Model): 0.5038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5327 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): 5.75E-006 Pa (4.31E-008 mm Hg) Log Koa (Koawin est ): 11.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.522 Octanol/air (Koa) model: 0.148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.4567 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 266.2967 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.682 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.919 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.1 Log Koc: 2.438 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 = 1.790 (BCF = 61.63) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 6.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+007 hours (6.356E+005 days) Half-Life from Model Lake : 1.664E+008 hours (6.934E+006 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.00639 0.953 1000 Water 11 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.482 1.3e+004 0 Persistence Time: 2.36e+003 hr
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