Try beta.chemspider
- Double-bond stereo
(2E)-1-[2,6-Dihydroxy-3-(6-isopropyl-3-methyl-2-cyclohexen-1-yl)-4-methoxyphenyl]-3-phenyl-2-propen-1-one
CC1=CC(C(CC1)C(C)C)c2c(cc(c(c2O)C(=O)/C=C/c3ccccc3)O)OC
InChI=1S/C26H30O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,11,13-16,19-20,28-29H,10,12H2,1-4H3/b13-11+
HFZKMAAAZSRYAY-ACCUITESSA-N
CSID:4534205, http://www.chemspider.com/Chemical-Structure.4534205.html (accessed 03:56, Jul 4, 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) = 8.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.39 (Adapted Stein & Brown method) Melting Pt (deg C): 229.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-013 (Modified Grain method) Subcooled liquid VP: 4.89E-011 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): 0.0003191 log Kow used: 8.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.197E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.81 (KowWin est) Log Kaw used: -7.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1071 Biowin2 (Non-Linear Model) : 0.9618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2801 (weeks-months) Biowin4 (Primary Survey Model) : 3.3319 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0051 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5574 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): 6.52E-009 Pa (4.89E-011 mm Hg) Log Koa (Koawin est ): 16.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 460 Octanol/air (Koa) model: 2.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.1645 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 321.8245 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.129 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.930 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-] Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 36.591 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.246E+006 Log Koc: 6.351 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 = 1.494 (BCF = 31.17) log Kow used: 8.81 (estimated) Volatilization from Water: Henry LC: 1.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.766E+005 hours (3.236E+004 days) Half-Life from Model Lake : 8.473E+006 hours (3.53E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00533 0.352 1000 Water 1.9 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.11e+003 hr
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