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4-Chloro-2-nitro-6-[(Z)-{[2-pyridinyl(2-pyridinylimino)methyl]hydrazono}methyl]phenolate
[O-][N+](=O)c1cc(Cl)cc(c1[O-])/C=N\NC(=Nc2ncccc2)c3ncccc3
InChI=1S/C18H13ClN6O3/c19-13-9-12(17(26)15(10-13)25(27)28)11-22-24-18(14-5-1-3-7-20-14)23-16-6-2-4-8-21-16/h1-11,26H,(H,21,23,24)/p-1/b22-11-
AJEGNGCYMQBLEG-JJFYIABZSA-M
CSID:5668021, http://www.chemspider.com/Chemical-Structure.5668021.html (accessed 14:27, May 5, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.21 (Adapted Stein & Brown method) Melting Pt (deg C): 236.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-013 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 0.3611 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.112E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -15.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1221 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5742 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0037 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5801 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6614 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): 1.93E-008 Pa (1.45E-010 mm Hg) Log Koa (Koawin est ): 20.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 155 Octanol/air (Koa) model: 6.95E+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 = 66.4968 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.930 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 : 1.169E+007 Log Koc: 7.068 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 = 2.860 (BCF = 724.2) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 3.6E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.24E+014 hours (1.35E+013 days) Half-Life from Model Lake : 3.534E+015 hours (1.473E+014 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 5.38e-008 3.86 1000 Water 3.44 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.99 3.89e+004 0 Persistence Time: 8.74e+003 hr
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