N-[4-(Dimethylamino)phenyl]-3,4,5-trimethoxybenzamide
CN(C)c1ccc(cc1)NC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C18H22N2O4/c1-20(2)14-8-6-13(7-9-14)19-18(21)12-10-15(22-3)17(24-5)16(11-12)23-4/h6-11H,1-5H3,(H,19,21)
AVFGUWZHRCOPMQ-UHFFFAOYSA-N
CSID:39533, http://www.chemspider.com/Chemical-Structure.39533.html (accessed 10:29, Apr 18, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.93 (Adapted Stein & Brown method) Melting Pt (deg C): 205.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-010 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 74.14 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.078E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -12.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9909 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9857 (months ) Biowin4 (Primary Survey Model) : 3.5199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4081 Biowin6 (MITI Non-Linear Model): 0.1016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2430 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): 9.31E-006 Pa (6.98E-008 mm Hg) Log Koa (Koawin est ): 15.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.322 Octanol/air (Koa) model: 366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0184 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1672 Log Koc: 3.223 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 = 1.139 (BCF = 13.78) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 4.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.647E+011 hours (1.103E+010 days) Half-Life from Model Lake : 2.888E+012 hours (1.203E+011 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 4.4e-007 1.25 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
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