Try beta.chemspider
N-Phenyl-2-{[3-(3-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]carbonyl}hydrazinecarboxamide
c1ccc(cc1)NC(=O)NNC(=O)C2CC(=NO2)c3cccnc3
InChI=1S/C16H15N5O3/c22-15(19-20-16(23)18-12-6-2-1-3-7-12)14-9-13(21-24-14)11-5-4-8-17-10-11/h1-8,10,14H,9H2,(H,19,22)(H2,18,20,23)
LCLQIVLPHBMINC-UHFFFAOYSA-N
CSID:3013754, http://www.chemspider.com/Chemical-Structure.3013754.html (accessed 20:50, May 21, 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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.98 (Adapted Stein & Brown method) Melting Pt (deg C): 242.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-012 (Modified Grain method) Subcooled liquid VP: 5.99E-010 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): 3437 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.251E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (KowWin est) Log Kaw used: -18.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5662 Biowin2 (Non-Linear Model) : 0.1900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2881 (weeks-months) Biowin4 (Primary Survey Model) : 3.3645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5561 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7559 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): 7.99E-008 Pa (5.99E-010 mm Hg) Log Koa (Koawin est ): 18.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.6 Octanol/air (Koa) model: 7.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.0467 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.420 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.213E+004 Log Koc: 4.345 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 = 0.500 (BCF = 3.162) log Kow used: 0.47 (estimated) Volatilization from Water: Henry LC: 2.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.591E+016 hours (1.913E+015 days) Half-Life from Model Lake : 5.009E+017 hours (2.087E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.58e-010 4.84 1000 Water 44.5 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 999 hr
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