N-(3-{2-[(4-Fluorophenoxy)acetyl]hydrazino}-3-oxopropyl)-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)NCCC(=O)NNC(=O)COc2ccc(cc2)F
InChI=1S/C22H26FN3O4/c1-22(2,3)16-6-4-15(5-7-16)21(29)24-13-12-19(27)25-26-20(28)14-30-18-10-8-17(23)9-11-18/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
JPMZXPGDWOXPJG-UHFFFAOYSA-N
CSID:3977963, http://www.chemspider.com/Chemical-Structure.3977963.html (accessed 02:39, Apr 20, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.18 (Adapted Stein & Brown method) Melting Pt (deg C): 293.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.94E-016 (Modified Grain method) Subcooled liquid VP: 8.68E-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): 5.332 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2172.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.166E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -16.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1021 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5496 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2748 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8122 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): 1.16E-010 Pa (8.68E-013 mm Hg) Log Koa (Koawin est ): 19.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E+004 Octanol/air (Koa) model: 4.08E+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 = 48.2455 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.660 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 : 3.596E+004 Log Koc: 4.556 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 = 1.701 (BCF = 50.24) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.94E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.152E+014 hours (2.563E+013 days) Half-Life from Model Lake : 6.711E+015 hours (2.796E+014 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 8.63e-006 5.32 1000 Water 6.15 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.236 3.89e+004 0 Persistence Time: 6.82e+003 hr
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