Try beta.chemspider
- Double-bond stereo
(4E)-4-[3,3-Bis(4-methoxyphenyl)-2-propen-1-ylidene]-1(4H)-naphthalenone
COc1ccc(cc1)C(=C/C=C/2\C=CC(=O)c3c2cccc3)c4ccc(cc4)OC
InChI=1S/C27H22O3/c1-29-22-13-7-19(8-14-22)24(20-9-15-23(30-2)16-10-20)17-11-21-12-18-27(28)26-6-4-3-5-25(21)26/h3-18H,1-2H3/b21-11+
JCSRJYZLRVLPOS-SRZZPIQSSA-N
CSID:5020143, http://www.chemspider.com/Chemical-Structure.5020143.html (accessed 21:29, May 15, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.95 (Adapted Stein & Brown method) Melting Pt (deg C): 224.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-011 (Modified Grain method) Subcooled liquid VP: 6.02E-009 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): 0.007179 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00064954 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 : 1.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.152E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -9.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8304 Biowin2 (Non-Linear Model) : 0.8101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1887 (months ) Biowin4 (Primary Survey Model) : 3.4106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1710 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7982 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): 8.03E-007 Pa (6.02E-009 mm Hg) Log Koa (Koawin est ): 15.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74 Octanol/air (Koa) model: 2.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.1546 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.737 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.919998 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.258 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.952E+005 Log Koc: 5.900 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 = 3.567 (BCF = 3690) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 1.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.855E+007 hours (4.106E+006 days) Half-Life from Model Lake : 1.075E+009 hours (4.479E+007 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.00284 0.513 1000 Water 1.66 1.44e+003 1000 Soil 37.8 2.88e+003 1000 Sediment 60.5 1.3e+004 0 Persistence Time: 5.04e+003 hr
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