Try beta.chemspider
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methylphenoxy)-4-oxo-chromen-7-yl]oxy-acetamide
Cc1ccc(cc1)Oc2coc3cc(ccc3c2=O)OCC(=O)NCCc4ccc(c(c4)OC)OC
InChI=1S/C28H27NO7/c1-18-4-7-20(8-5-18)36-26-16-35-24-15-21(9-10-22(24)28(26)31)34-17-27(30)29-13-12-19-6-11-23(32-2)25(14-19)33-3/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,30)
JZPGZEWCOGDDSZ-UHFFFAOYSA-N
CSID:1007439, http://www.chemspider.com/Chemical-Structure.1007439.html (accessed 03:12, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.26 (Adapted Stein & Brown method) Melting Pt (deg C): 289.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-015 (Modified Grain method) Subcooled liquid VP: 1.41E-012 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): 0.5001 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.087E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -14.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5418 Biowin2 (Non-Linear Model) : 0.3398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6993 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2565 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6670 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): 1.88E-010 Pa (1.41E-012 mm Hg) Log Koa (Koawin est ): 18.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+004 Octanol/air (Koa) model: 5.96E+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 = 326.6979 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.573 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec Half-Life = 0.225 Days (at 7E11 mol/cm3) Half-Life = 5.393 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 : 4928 Log Koc: 3.693 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 = 2.206 (BCF = 160.7) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 5.94E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.181E+013 hours (9.087E+011 days) Half-Life from Model Lake : 2.379E+014 hours (9.913E+012 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.000134 0.686 1000 Water 4.37 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.01 3.89e+004 0 Persistence Time: 7.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight