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- Double-bond stereo
4-[(E)-{[2-(4-Hydroxyphenyl)ethyl]imino}methyl]-1,2-benzenediol
Oc2ccc(/C=N/CCc1ccc(O)cc1)cc2O
InChI=1S/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2/b16-10+
ATVBRGIKCZGPSC-MHWRWJLKSA-N
CSID:10732419, http://www.chemspider.com/Chemical-Structure.10732419.html (accessed 19:49, Jan 14, 2025)
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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.76 (Adapted Stein & Brown method) Melting Pt (deg C): 178.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-009 (Modified Grain method) Subcooled liquid VP: 7.66E-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): 650.7 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.015E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -14.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0272 Biowin2 (Non-Linear Model) : 0.9345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7249 (weeks-months) Biowin4 (Primary Survey Model) : 3.5271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1809 Biowin6 (MITI Non-Linear Model): 0.1162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3475 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): 1.02E-005 Pa (7.66E-008 mm Hg) Log Koa (Koawin est ): 17.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.294 Octanol/air (Koa) model: 3.66E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6935 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.287 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.073E+005 Log Koc: 5.488 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 = 1.193 (BCF = 15.61) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 4.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.985E+013 hours (8.273E+011 days) Half-Life from Model Lake : 2.166E+014 hours (9.025E+012 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 5.94e-009 2.58 1000 Water 16.4 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 1.63e+003 hr
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