- Double-bond stereo
2-{(E)-[(4-Methylphenyl)imino]methyl}phenol
Cc1ccc(cc1)/N=C/c2ccccc2O
InChI=1S/C14H13NO/c1-11-6-8-13(9-7-11)15-10-12-4-2-3-5-14(12)16/h2-10,16H,1H3/b15-10+
LXHFZWNBMULGIO-XNTDXEJSSA-N
CSID:10296919, http://www.chemspider.com/Chemical-Structure.10296919.html (accessed 02:49, Apr 20, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.48 (Adapted Stein & Brown method) Melting Pt (deg C): 108.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-006 (Modified Grain method) Subcooled liquid VP: 4.6E-005 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): 235.2 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 645.97 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 : 1.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.273E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -6.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8174 Biowin2 (Non-Linear Model) : 0.8167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7138 (weeks-months) Biowin4 (Primary Survey Model) : 3.5141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2453 Biowin6 (MITI Non-Linear Model): 0.1745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1853 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): 0.00613 Pa (4.6E-005 mm Hg) Log Koa (Koawin est ): 9.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000489 Octanol/air (Koa) model: 0.000989 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0174 Mackay model : 0.0377 Octanol/air (Koa) model: 0.0733 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.9051 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.679 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0275 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.577E+004 Log Koc: 4.746 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 = 1.817 (BCF = 65.58) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 1.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.531E+004 hours (3138 days) Half-Life from Model Lake : 8.217E+005 hours (3.424E+004 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.062 5.36 1000 Water 13.8 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.583 8.1e+003 0 Persistence Time: 1.51e+003 hr
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