Try beta.chemspider
4-(4-Methoxyphenyl)-9-(3,4,5-trimethoxybenzyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
COc1ccc(cc1)c2cc(=O)oc3c2ccc4c3CN(CO4)Cc5cc(c(c(c5)OC)OC)OC
InChI=1S/C28H27NO7/c1-31-19-7-5-18(6-8-19)21-13-26(30)36-27-20(21)9-10-23-22(27)15-29(16-35-23)14-17-11-24(32-2)28(34-4)25(12-17)33-3/h5-13H,14-16H2,1-4H3
SEYUZPBBAGHEEB-UHFFFAOYSA-N
CSID:1394887, http://www.chemspider.com/Chemical-Structure.1394887.html (accessed 02:39, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.56 (Adapted Stein & Brown method) Melting Pt (deg C): 273.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-014 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 7.843 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.889E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -14.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1430 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7122 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4728 Biowin6 (MITI Non-Linear Model): 0.0885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4668 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): 1.65E-009 Pa (1.24E-011 mm Hg) Log Koa (Koawin est ): 18.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+003 Octanol/air (Koa) model: 3.23E+005 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 = 370.0916 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.809 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.558E+006 Log Koc: 6.980 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 = 2.037 (BCF = 108.9) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 6.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.963E+013 hours (8.178E+011 days) Half-Life from Model Lake : 2.141E+014 hours (8.921E+012 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 1.61e-005 0.424 1000 Water 4.71 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.589 3.89e+004 0 Persistence Time: 7.63e+003 hr
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