N-(4-Butylphenyl)-3,5-dimethoxybenzamide
CCCCc1ccc(cc1)NC(=O)c2cc(cc(c2)OC)OC
InChI=1S/C19H23NO3/c1-4-5-6-14-7-9-16(10-8-14)20-19(21)15-11-17(22-2)13-18(12-15)23-3/h7-13H,4-6H2,1-3H3,(H,20,21)
WUUIVSWBGBAEIA-UHFFFAOYSA-N
CSID:1623234, http://www.chemspider.com/Chemical-Structure.1623234.html (accessed 04:23, Apr 20, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.21 (Adapted Stein & Brown method) Melting Pt (deg C): 199.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 1.37E-007 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): 0.6935 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.177E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -9.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2354 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5596 (weeks-months) Biowin4 (Primary Survey Model) : 3.9558 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3988 Biowin6 (MITI Non-Linear Model): 0.2047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6700 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): 1.83E-005 Pa (1.37E-007 mm Hg) Log Koa (Koawin est ): 14.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.164 Octanol/air (Koa) model: 41.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.856 Mackay model : 0.929 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.6276 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1958 Log Koc: 3.292 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 = 3.059 (BCF = 1146) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 1.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.423E+007 hours (3.926E+006 days) Half-Life from Model Lake : 1.028E+009 hours (4.283E+007 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.000655 2.13 1000 Water 8.73 900 1000 Soil 75.9 1.8e+003 1000 Sediment 15.4 8.1e+003 0 Persistence Time: 2.15e+003 hr
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