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3-Phenylpropyl 5-{2-[4-(benzoylamino)benzoyl]hydrazino}-5-oxopentanoate
c1ccc(cc1)CCCOC(=O)CCCC(=O)NNC(=O)c2ccc(cc2)NC(=O)c3ccccc3
InChI=1S/C28H29N3O5/c32-25(14-7-15-26(33)36-20-8-11-21-9-3-1-4-10-21)30-31-28(35)23-16-18-24(19-17-23)29-27(34)22-12-5-2-6-13-22/h1-6,9-10,12-13,16-19H,7-8,11,14-15,20H2,(H,29,34)(H,30,32)(H,31,35)
KIXDYZOBNRUKEN-UHFFFAOYSA-N
CSID:4105736, http://www.chemspider.com/Chemical-Structure.4105736.html (accessed 11:22, May 13, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 785.72 (Adapted Stein & Brown method) Melting Pt (deg C): 346.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-019 (Modified Grain method) Subcooled liquid VP: 8.03E-016 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): 0.2071 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.43E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.421E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -18.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2106 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1769 (months ) Biowin4 (Primary Survey Model) : 3.5199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3345 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4514 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): 1.07E-013 Pa (8.03E-016 mm Hg) Log Koa (Koawin est ): 22.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E+007 Octanol/air (Koa) model: 1.62E+010 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 = 39.0395 E-12 cm3/molecule-sec Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.288 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 : 4.32E+004 Log Koc: 4.636 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec Kb Half-Life at pH 8: 150.863 days Kb Half-Life at pH 7: 4.130 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.562 (BCF = 365.1) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 6.43E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.011E+017 hours (8.377E+015 days) Half-Life from Model Lake : 2.193E+018 hours (9.139E+016 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.000101 6.58 1000 Water 8.16 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.99e+003 hr
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