Try beta.chemspider
N-(2,5-Dimethoxyphenyl)nicotinamide
COc1ccc(c(c1)NC(=O)c2cccnc2)OC
InChI=1S/C14H14N2O3/c1-18-11-5-6-13(19-2)12(8-11)16-14(17)10-4-3-7-15-9-10/h3-9H,1-2H3,(H,16,17)
JTFFVIBKHIYKCR-UHFFFAOYSA-N
CSID:464166, http://www.chemspider.com/Chemical-Structure.464166.html (accessed 04:18, Aug 7, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.23 (Adapted Stein & Brown method) Melting Pt (deg C): 180.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-008 (Modified Grain method) Subcooled liquid VP: 1.43E-006 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): 2399 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2040 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.873E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -12.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9440 Biowin2 (Non-Linear Model) : 0.9925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2438 (months ) Biowin4 (Primary Survey Model) : 3.8160 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4857 Biowin6 (MITI Non-Linear Model): 0.2730 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4382 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): 0.000191 Pa (1.43E-006 mm Hg) Log Koa (Koawin est ): 13.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0157 Octanol/air (Koa) model: 13.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.362 Mackay model : 0.557 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.4479 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.066 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.8 Log Koc: 2.274 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 = 0.155 (BCF = 1.427) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 5.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.68E+011 hours (7.001E+009 days) Half-Life from Model Lake : 1.833E+012 hours (7.637E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.02e-007 2.13 1000 Water 41.8 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.32e+003 hr
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