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N,N-Dibenzyl-4-methoxybenzamide
COc1ccc(cc1)C(=O)N(Cc2ccccc2)Cc3ccccc3
InChI=1S/C22H21NO2/c1-25-21-14-12-20(13-15-21)22(24)23(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3
XGNGEMSEDBWAAL-UHFFFAOYSA-N
CSID:629531, http://www.chemspider.com/Chemical-Structure.629531.html (accessed 09:07, Apr 23, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.99 (Adapted Stein & Brown method) Melting Pt (deg C): 186.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-009 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 1.975 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.441E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -9.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1880 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months) Biowin4 (Primary Survey Model) : 3.6619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0521 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5477 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): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 13.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 24.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.7814 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.122E+005 Log Koc: 5.050 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 = 2.553 (BCF = 357.4) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 4.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.593E+008 hours (1.081E+007 days) Half-Life from Model Lake : 2.829E+009 hours (1.179E+008 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.000225 4.86 1000 Water 10.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 4.18 8.1e+003 0 Persistence Time: 1.92e+003 hr
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