2-Benzyl-N-hydroxy-N'-(4-phenylbutyl)malonamide
c1ccc(cc1)CCCCNC(=O)C(Cc2ccccc2)C(=O)NO
InChI=1S/C20H24N2O3/c23-19(21-14-8-7-11-16-9-3-1-4-10-16)18(20(24)22-25)15-17-12-5-2-6-13-17/h1-6,9-10,12-13,18,25H,7-8,11,14-15H2,(H,21,23)(H,22,24)
WBIXUIDQAJRMSZ-UHFFFAOYSA-N
CSID:17272311, http://www.chemspider.com/Chemical-Structure.17272311.html (accessed 21:25, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.95 (Adapted Stein & Brown method) Melting Pt (deg C): 259.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-016 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 7.741 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.153E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -14.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1611 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2870 (weeks-months) Biowin4 (Primary Survey Model) : 3.4347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1056 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5812 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-011 Pa (1.37E-013 mm Hg) Log Koa (Koawin est ): 17.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+005 Octanol/air (Koa) model: 7.38E+004 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 = 34.3601 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.735 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.318E+005 Log Koc: 5.365 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 = 1.970 (BCF = 93.25) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 2.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.501E+012 hours (1.875E+011 days) Half-Life from Model Lake : 4.91E+013 hours (2.046E+012 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.0187 7.47 1000 Water 12 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.813 8.1e+003 0 Persistence Time: 1.76e+003 hr
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