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- Double-bond stereo
5-(Diethylamino)-2-{(E)-[(4-ethoxyphenyl)imino]methyl}phenol
CCN(CC)c1ccc(c(c1)O)/C=N/c2ccc(cc2)OCC
InChI=1S/C19H24N2O2/c1-4-21(5-2)17-10-7-15(19(22)13-17)14-20-16-8-11-18(12-9-16)23-6-3/h7-14,22H,4-6H2,1-3H3/b20-14+
LWPHQRJGMVASMM-XSFVSMFZSA-N
CSID:12245844, http://www.chemspider.com/Chemical-Structure.12245844.html (accessed 02:07, Jul 4, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.83 (Adapted Stein & Brown method) Melting Pt (deg C): 162.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 3.41E-007 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): 3.26 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0555 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 : 2.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.639E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -9.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6413 Biowin2 (Non-Linear Model) : 0.3790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2522 (weeks-months) Biowin4 (Primary Survey Model) : 3.2258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1546 Biowin6 (MITI Non-Linear Model): 0.0443 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7757 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): 4.55E-005 Pa (3.41E-007 mm Hg) Log Koa (Koawin est ): 13.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.066 Octanol/air (Koa) model: 3.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.704 Mackay model : 0.841 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.9604 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.862E+004 Log Koc: 4.896 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 = 2.459 (BCF = 287.4) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.599E+007 hours (1.916E+006 days) Half-Life from Model Lake : 5.018E+008 hours (2.091E+007 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.000635 1.14 1000 Water 10.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 3.24 8.1e+003 0 Persistence Time: 1.88e+003 hr
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