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- Double-bond stereo
1-{(E)-[(2,3,4-Trifluorophenyl)imino]methyl}-2-naphthol
c1ccc2c(c1)ccc(c2/C=N/c3ccc(c(c3F)F)F)O
InChI=1S/C17H10F3NO/c18-13-6-7-14(17(20)16(13)19)21-9-12-11-4-2-1-3-10(11)5-8-15(12)22/h1-9,22H/b21-9+
NINKPNZFILMIGQ-ZVBGSRNCSA-N
CSID:10867259, http://www.chemspider.com/Chemical-Structure.10867259.html (accessed 19:43, May 11, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.76 (Adapted Stein & Brown method) Melting Pt (deg C): 145.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-007 (Modified Grain method) Subcooled liquid VP: 2.13E-006 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): 6.608 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.84 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 : 1.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.739E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -7.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7100 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3690 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0118 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1865 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): 0.000284 Pa (2.13E-006 mm Hg) Log Koa (Koawin est ): 11.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0106 Octanol/air (Koa) model: 0.119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.276 Mackay model : 0.458 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.4069 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.764E+006 Log Koc: 6.247 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 = 2.764 (BCF = 580.5) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.391E+005 hours (2.663E+004 days) Half-Life from Model Lake : 6.973E+006 hours (2.905E+005 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.00305 2 1000 Water 3.92 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 5.96 3.89e+004 0 Persistence Time: 7.64e+003 hr
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