Try beta.chemspider
N-[Bis(3,4-dimethoxyphenyl)methyl]-2-furamide
COc1ccc(cc1OC)C(c2ccc(c(c2)OC)OC)NC(=O)c3ccco3
InChI=1S/C22H23NO6/c1-25-16-9-7-14(12-19(16)27-3)21(23-22(24)18-6-5-11-29-18)15-8-10-17(26-2)20(13-15)28-4/h5-13,21H,1-4H3,(H,23,24)
RQSZICUKOVXDQV-UHFFFAOYSA-N
CSID:573074, http://www.chemspider.com/Chemical-Structure.573074.html (accessed 10:20, Apr 25, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.71 (Adapted Stein & Brown method) Melting Pt (deg C): 232.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-011 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 9.457 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.741E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -13.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2961 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0342 (months ) Biowin4 (Primary Survey Model) : 3.7883 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5032 Biowin6 (MITI Non-Linear Model): 0.2059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1638 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): 3.17E-007 Pa (2.38E-009 mm Hg) Log Koa (Koawin est ): 16.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45 Octanol/air (Koa) model: 1.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.9530 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.255E+005 Log Koc: 5.513 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 = 1.578 (BCF = 37.82) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 3.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.016E+012 hours (1.257E+011 days) Half-Life from Model Lake : 3.29E+013 hours (1.371E+012 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 1.14e-006 1.81 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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