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- Double-bond stereo
N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylene]isonicotinohydrazide
COc1cc(ccc1O)/C=N/NC(=O)c2ccncc2
InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+
PSWOBQSIXLVPDV-CXUHLZMHSA-N
CSID:11042443, http://www.chemspider.com/Chemical-Structure.11042443.html (accessed 04:40, Jun 1, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.81 (Adapted Stein & Brown method) Melting Pt (deg C): 198.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-010 (Modified Grain method) Subcooled liquid VP: 2.23E-008 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): 2844 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 821.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.104E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -15.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7115 Biowin2 (Non-Linear Model) : 0.6627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3838 (weeks-months) Biowin4 (Primary Survey Model) : 3.5544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1792 Biowin6 (MITI Non-Linear Model): 0.0556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0214 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): 2.97E-006 Pa (2.23E-008 mm Hg) Log Koa (Koawin est ): 16.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 1.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.8689 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8698 Log Koc: 3.939 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: 0.94 (estimated) Volatilization from Water: Henry LC: 3.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.505E+014 hours (1.044E+013 days) Half-Life from Model Lake : 2.732E+015 hours (1.139E+014 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.68e-009 5.85 1000 Water 41.3 900 1000 Soil 58.6 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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