N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(phenoxyacetyl)hydrazino]butanamide
Cc1ccc(cc1C)NC(=O)CCC(=O)NNC(=O)COc2ccccc2
InChI=1S/C20H23N3O4/c1-14-8-9-16(12-15(14)2)21-18(24)10-11-19(25)22-23-20(26)13-27-17-6-4-3-5-7-17/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)
YIKRAKSRJRVUQL-UHFFFAOYSA-N
CSID:1403958, http://www.chemspider.com/Chemical-Structure.1403958.html (accessed 13:35, Mar 28, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.23 (Adapted Stein & Brown method) Melting Pt (deg C): 289.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-015 (Modified Grain method) Subcooled liquid VP: 1.5E-012 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): 92.73 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5405.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.173E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -16.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1512 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1428 (months ) Biowin4 (Primary Survey Model) : 3.4651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1411 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7646 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): 2E-010 Pa (1.5E-012 mm Hg) Log Koa (Koawin est ): 18.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+004 Octanol/air (Koa) model: 6.03E+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 = 82.2486 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.561 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 : 2.877E+004 Log Koc: 4.459 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 = 0.839 (BCF = 6.902) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 9.96E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+015 hours (4.708E+013 days) Half-Life from Model Lake : 1.233E+016 hours (5.136E+014 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 8.97e-006 3.12 1000 Water 23.2 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.89e+003 hr
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