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- Double-bond stereo
4-Bromo-2-[(E)-{[4-(diethylamino)phenyl]imino}methyl]phenol
CCN(CC)c1ccc(cc1)/N=C/c2cc(ccc2O)Br
InChI=1S/C17H19BrN2O/c1-3-20(4-2)16-8-6-15(7-9-16)19-12-13-11-14(18)5-10-17(13)21/h5-12,21H,3-4H2,1-2H3/b19-12+
BVSCZWKUKSCRLK-XDHOZWIPSA-N
CSID:12552704, http://www.chemspider.com/Chemical-Structure.12552704.html (accessed 07:34, Jul 8, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.27 (Adapted Stein & Brown method) Melting Pt (deg C): 163.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-008 (Modified Grain method) Subcooled liquid VP: 4.51E-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): 2.061 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.853 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 : 1.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.725E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -8.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3824 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0974 (months ) Biowin4 (Primary Survey Model) : 2.9449 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0274 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9001 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): 6.01E-005 Pa (4.51E-007 mm Hg) Log Koa (Koawin est ): 13.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0499 Octanol/air (Koa) model: 3.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.643 Mackay model : 0.8 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.0498 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.699E+004 Log Koc: 4.987 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 = 2.974 (BCF = 941.2) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 1.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.571E+006 hours (3.988E+005 days) Half-Life from Model Lake : 1.044E+008 hours (4.35E+006 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.00148 1.34 1000 Water 7.13 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 13.1 1.3e+004 0 Persistence Time: 3.17e+003 hr
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