Try beta.chemspider
- Double-bond stereo
(4E)-2-Hydroxy-5-methoxy-4-[(2E)-3-phenyl-2-propen-1-ylidene]-2,5-cyclohexadien-1-one
COC\1=CC(=O)C(=C/C1=C\C=C\c2ccccc2)O
InChI=1S/C16H14O3/c1-19-16-11-15(18)14(17)10-13(16)9-5-8-12-6-3-2-4-7-12/h2-11,17H,1H3/b8-5+,13-9+
LUZUAYAKZLCOCQ-BHHNFLQBSA-N
CSID:4765897, http://www.chemspider.com/Chemical-Structure.4765897.html (accessed 19:47, Apr 23, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.02 (Adapted Stein & Brown method) Melting Pt (deg C): 150.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-009 (Modified Grain method) Subcooled liquid VP: 7.16E-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): 297.8 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.236E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -5.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5728 Biowin2 (Non-Linear Model) : 0.1725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7881 (weeks ) Biowin4 (Primary Survey Model) : 3.5832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3084 Biowin6 (MITI Non-Linear Model): 0.0893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3865 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): 9.55E-006 Pa (7.16E-008 mm Hg) Log Koa (Koawin est ): 7.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 1.68E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.00134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.2367 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 146.6967 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.915 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.735000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.785000 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.056 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.267 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.58 Log Koc: 1.485 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 = 0.992 (BCF = 9.81) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 5.66E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.65E+004 hours (687.4 days) Half-Life from Model Lake : 1.801E+005 hours (7504 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.154 1.55 1000 Water 28.9 360 1000 Soil 70.9 720 1000 Sediment 0.129 3.24e+003 0 Persistence Time: 448 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight