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N-(4-Methoxyphenyl)-2-{[3-(3-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]carbonyl}hydrazinecarboxamide
COc1ccc(cc1)NC(=O)NNC(=O)C2CC(=NO2)c3cccnc3
InChI=1S/C17H17N5O4/c1-25-13-6-4-12(5-7-13)19-17(24)21-20-16(23)15-9-14(22-26-15)11-3-2-8-18-10-11/h2-8,10,15H,9H2,1H3,(H,20,23)(H2,19,21,24)
SNWDDBIJRGMVRU-UHFFFAOYSA-N
CSID:3027171, http://www.chemspider.com/Chemical-Structure.3027171.html (accessed 12:28, May 10, 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) = 0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.63 (Adapted Stein & Brown method) Melting Pt (deg C): 254.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-013 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 1936 log Kow used: 0.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9175.7 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 : 1.36E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.125E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.55 (KowWin est) Log Kaw used: -19.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5557 Biowin2 (Non-Linear Model) : 0.1935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1416 (months ) Biowin4 (Primary Survey Model) : 3.3934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4580 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7316 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): 1.95E-008 Pa (1.46E-010 mm Hg) Log Koa (Koawin est ): 19.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 154 Octanol/air (Koa) model: 1.57E+007 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 = 48.1178 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.667 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 : 1.575E+004 Log Koc: 4.197 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: 0.55 (estimated) Volatilization from Water: Henry LC: 1.36E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.115E+017 hours (3.381E+016 days) Half-Life from Model Lake : 8.853E+018 hours (3.689E+017 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 1.6e-010 5.34 1000 Water 47 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
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