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N-(2-{(4-Fluorobenzyl)[(5-methyl-2-furyl)methyl]amino}-2-oxoethyl)-3-phenyl-N-(tetrahydro-2-furanylmethyl)propanamide
Cc1ccc(o1)CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)CCc4ccccc4
InChI=1S/C29H33FN2O4/c1-22-9-15-27(36-22)20-31(18-24-10-13-25(30)14-11-24)29(34)21-32(19-26-8-5-17-35-26)28(33)16-12-23-6-3-2-4-7-23/h2-4,6-7,9-11,13-15,26H,5,8,12,16-21H2,1H3
INVZFWUCQHNCRK-UHFFFAOYSA-N
CSID:3323350, http://www.chemspider.com/Chemical-Structure.3323350.html (accessed 12:14, Apr 26, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.11 (Adapted Stein & Brown method) Melting Pt (deg C): 265.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-014 (Modified Grain method) Subcooled liquid VP: 3.35E-011 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): 0.03186 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.573E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -13.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0134 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4589 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2966 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1393 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): 4.47E-009 Pa (3.35E-011 mm Hg) Log Koa (Koawin est ): 18.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 672 Octanol/air (Koa) model: 4.99E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.9346 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.329E+006 Log Koc: 6.522 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 = 3.267 (BCF = 1847) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.644E+011 hours (3.185E+010 days) Half-Life from Model Lake : 8.339E+012 hours (3.474E+011 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.000113 1.25 1000 Water 2.65 4.32e+003 1000 Soil 79.5 8.64e+003 1000 Sediment 17.9 3.89e+004 0 Persistence Time: 9.81e+003 hr
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