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N-(2-{[2-(Cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl](2-methoxyethyl)amino}-2-oxoethyl)-2-furamide
CCc1ccc(cc1)C(C(=O)NC2CCCCC2)N(CCOC)C(=O)CNC(=O)c3ccco3
InChI=1S/C26H35N3O5/c1-3-19-11-13-20(14-12-19)24(26(32)28-21-8-5-4-6-9-21)29(15-17-33-2)23(30)18-27-25(31)22-10-7-16-34-22/h7,10-14,16,21,24H,3-6,8-9,15,17-18H2,1-2H3,(H,27,31)(H,28,32)
WWZFOYAZEBNIQJ-UHFFFAOYSA-N
CSID:2462910, http://www.chemspider.com/Chemical-Structure.2462910.html (accessed 13:57, May 11, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.58 (Adapted Stein & Brown method) Melting Pt (deg C): 303.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-016 (Modified Grain method) Subcooled liquid VP: 2.33E-013 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): 0.9478 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1110.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.173E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -15.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8617 Biowin2 (Non-Linear Model) : 0.8267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9153 (months ) Biowin4 (Primary Survey Model) : 3.7083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0513 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5233 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): 3.11E-011 Pa (2.33E-013 mm Hg) Log Koa (Koawin est ): 19.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+004 Octanol/air (Koa) model: 9.57E+006 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 = 119.0278 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.078 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 : 1.35E+004 Log Koc: 4.130 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 = 2.070 (BCF = 117.6) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 2.5E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.075E+014 hours (2.115E+013 days) Half-Life from Model Lake : 5.536E+015 hours (2.307E+014 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.000105 2.16 1000 Water 9.04 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1 1.3e+004 0 Persistence Time: 2.85e+003 hr
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