Try beta.chemspider
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxybenzamide
COc1ccc(cc1OC)CCNC(=O)c2ccc(c(c2)OC)OC
InChI=1S/C19H23NO5/c1-22-15-7-5-13(11-17(15)24-3)9-10-20-19(21)14-6-8-16(23-2)18(12-14)25-4/h5-8,11-12H,9-10H2,1-4H3,(H,20,21)
KTAOOOGRNWFPNM-UHFFFAOYSA-N
CSID:281086, http://www.chemspider.com/Chemical-Structure.281086.html (accessed 22:49, May 2, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.31 (Adapted Stein & Brown method) Melting Pt (deg C): 210.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-010 (Modified Grain method) Subcooled liquid VP: 3.4E-008 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): 33.12 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.954E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -12.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3756 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0743 (months ) Biowin4 (Primary Survey Model) : 3.7948 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6368 Biowin6 (MITI Non-Linear Model): 0.4587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0064 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): 4.53E-006 Pa (3.4E-008 mm Hg) Log Koa (Koawin est ): 15.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.662 Octanol/air (Koa) model: 461 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.8551 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.649 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.871E+004 Log Koc: 4.458 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 = 1.374 (BCF = 23.63) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 6.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.706E+011 hours (7.106E+009 days) Half-Life from Model Lake : 1.861E+012 hours (7.752E+010 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 1.29e-006 3.3 1000 Water 12.7 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.159 1.3e+004 0 Persistence Time: 2.51e+003 hr
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