Try beta.chemspider
- Double-bond stereo
(2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
Cc1ccc(cc1)/C=C(\c2nc3ccccc3o2)/C(=O)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C26H23NO5/c1-16-9-11-17(12-10-16)13-19(26-27-20-7-5-6-8-21(20)32-26)24(28)18-14-22(29-2)25(31-4)23(15-18)30-3/h5-15H,1-4H3/b19-13-
XGLXGSZNGFDZKV-UYRXBGFRSA-N
CSID:4742078, http://www.chemspider.com/Chemical-Structure.4742078.html (accessed 12:34, Jul 8, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.43 (Adapted Stein & Brown method) Melting Pt (deg C): 236.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-012 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 0.07195 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013715 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 : 3.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.474E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -13.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0003 Biowin2 (Non-Linear Model) : 0.9777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9784 (months ) Biowin4 (Primary Survey Model) : 3.3687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2689 Biowin6 (MITI Non-Linear Model): 0.0300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6601 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): 1.79E-007 Pa (1.34E-009 mm Hg) Log Koa (Koawin est ): 19.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.8 Octanol/air (Koa) model: 3.22E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.7558 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 2.231E+006 Log Koc: 6.348 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 = 2.468 (BCF = 293.8) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 3.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.018E+012 hours (1.674E+011 days) Half-Life from Model Lake : 4.383E+013 hours (1.826E+012 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 1.13e-006 0.698 1000 Water 5.29 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 3.79e+003 hr
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