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- Double-bond stereo
2-(1H-Benzotriazol-1-yl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylene]propanehydrazide
CC(C(=O)N/N=C/c1cc(ccc1O)[N+](=O)[O-])n2c3ccccc3nn2
InChI=1S/C16H14N6O4/c1-10(21-14-5-3-2-4-13(14)18-20-21)16(24)19-17-9-11-8-12(22(25)26)6-7-15(11)23/h2-10,23H,1H3,(H,19,24)/b17-9+
SKAARJGMQKABFC-RQZCQDPDSA-N
CSID:18319400, http://www.chemspider.com/Chemical-Structure.18319400.html (accessed 18:31, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.09 (Adapted Stein & Brown method) Melting Pt (deg C): 252.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-014 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 80.34 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20340 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.745E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -17.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3896 Biowin2 (Non-Linear Model) : 0.0260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3029 (weeks-months) Biowin4 (Primary Survey Model) : 3.2678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4678 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1776 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): 1.91E-009 Pa (1.43E-011 mm Hg) Log Koa (Koawin est ): 20.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+003 Octanol/air (Koa) model: 7.78E+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 = 15.5777 E-12 cm3/molecule-sec Half-Life = 0.687 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.465E+005 Log Koc: 5.811 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 = 1.501 (BCF = 31.69) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 5.59E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.972E+016 hours (8.215E+014 days) Half-Life from Model Lake : 2.151E+017 hours (8.962E+015 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 4.62e-008 16.5 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.226 8.1e+003 0 Persistence Time: 1.75e+003 hr
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