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- Double-bond stereo
2-Nitro-4-{(Z)-[(2Z)-(2-oxo-1,2-diphenylethylidene)hydrazono]methyl}phenolate
O=[N+]([O-])c1cc(ccc1[O-])/C=N\N=C(\c2ccccc2)C(=O)c3ccccc3
InChI=1S/C21H15N3O4/c25-19-12-11-15(13-18(19)24(27)28)14-22-23-20(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-14,25H/p-1/b22-14-,23-20-
PBZNGJYVUFNWDN-JEKQIYOESA-M
CSID:7364422, http://www.chemspider.com/Chemical-Structure.7364422.html (accessed 15:34, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.22 (Adapted Stein & Brown method) Melting Pt (deg C): 228.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-012 (Modified Grain method) Subcooled liquid VP: 4.32E-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): 0.04077 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.434E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -8.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6436 Biowin2 (Non-Linear Model) : 0.3213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2824 (weeks-months) Biowin4 (Primary Survey Model) : 3.2279 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3072 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4603 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): 5.76E-008 Pa (4.32E-010 mm Hg) Log Koa (Koawin est ): 14.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.1 Octanol/air (Koa) model: 35.9 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 = 13.1656 E-12 cm3/molecule-sec Half-Life = 0.812 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.749 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 : 8.98E+005 Log Koc: 5.953 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 = 3.844 (BCF = 6981) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 1.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.506E+006 hours (3.544E+005 days) Half-Life from Model Lake : 9.279E+007 hours (3.866E+006 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.149 19.5 1000 Water 4.07 900 1000 Soil 44 1.8e+003 1000 Sediment 51.8 8.1e+003 0 Persistence Time: 2.75e+003 hr
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