Try beta.chemspider
- Double-bond stereo
(2E)-2-(1,3-Benzoxazol-2-yl)-3-(3-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
COc1cc(cc(c1OC)OC)C(=O)/C(=C/c2cccnc2)/c3nc4ccccc4o3
InChI=1S/C24H20N2O5/c1-28-20-12-16(13-21(29-2)23(20)30-3)22(27)17(11-15-7-6-10-25-14-15)24-26-18-8-4-5-9-19(18)31-24/h4-14H,1-3H3/b17-11-
IJENBVWCHXPVBD-BOPFTXTBSA-N
CSID:4670128, http://www.chemspider.com/Chemical-Structure.4670128.html (accessed 14:46, May 21, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.27 (Adapted Stein & Brown method) Melting Pt (deg C): 233.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 2.636 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.139 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 : 3.58E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -16.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7973 Biowin2 (Non-Linear Model) : 0.8518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8679 (months ) Biowin4 (Primary Survey Model) : 3.4373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2328 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3528 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): 2.57E-007 Pa (1.93E-009 mm Hg) Log Koa (Koawin est ): 20.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 4.95E+007 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 = 128.1820 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.001 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.377E+006 Log Koc: 6.139 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 = 1.132 (BCF = 13.54) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 3.58E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.337E+015 hours (1.391E+014 days) Half-Life from Model Lake : 3.641E+016 hours (1.517E+015 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 1.23e-009 0.706 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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