Try beta.chemspider
4-[2-(4-Methylbenzoyl)hydrazino]-4-oxo-N-phenylbutanamide
Cc1ccc(cc1)C(=O)NNC(=O)CCC(=O)Nc2ccccc2
InChI=1S/C18H19N3O3/c1-13-7-9-14(10-8-13)18(24)21-20-17(23)12-11-16(22)19-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,22)(H,20,23)(H,21,24)
YSFXRPIZRADBJT-UHFFFAOYSA-N
CSID:1403123, http://www.chemspider.com/Chemical-Structure.1403123.html (accessed 00:45, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.98 (Adapted Stein & Brown method) Melting Pt (deg C): 272.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-014 (Modified Grain method) Subcooled liquid VP: 1.28E-011 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): 357.9 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9774.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.871E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -15.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9856 Biowin2 (Non-Linear Model) : 0.9694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3731 (weeks-months) Biowin4 (Primary Survey Model) : 3.5201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2879 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6923 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): 1.71E-009 Pa (1.28E-011 mm Hg) Log Koa (Koawin est ): 17.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+003 Octanol/air (Koa) model: 4.3E+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 = 33.6567 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.814 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 : 1449 Log Koc: 3.161 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 = 0.550 (BCF = 3.545) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 5.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.811E+014 hours (7.548E+012 days) Half-Life from Model Lake : 1.976E+015 hours (8.234E+013 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 8.52e-006 7.63 1000 Water 30.5 900 1000 Soil 69.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight