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- Double-bond stereo
(E)-1-(4-Bromophenyl)-N-(1,2-dihydro-5-acenaphthylenyl)methanimine
c1cc2c3c(ccc(c3c1)/N=C/c4ccc(cc4)Br)CC2
InChI=1S/C19H14BrN/c20-16-9-4-13(5-10-16)12-21-18-11-8-15-7-6-14-2-1-3-17(18)19(14)15/h1-5,8-12H,6-7H2/b21-12+
ODDSQXSGRQWNNJ-CIAFOILYSA-N
CSID:725746, http://www.chemspider.com/Chemical-Structure.725746.html (accessed 08:35, Jul 6, 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) = 7.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.68 (Adapted Stein & Brown method) Melting Pt (deg C): 155.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-007 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 0.003755 log Kow used: 7.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0089155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.158E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.38 (KowWin est) Log Kaw used: -2.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4771 Biowin2 (Non-Linear Model) : 0.0310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3201 (weeks-months) Biowin4 (Primary Survey Model) : 3.2091 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0279 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1202 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): 0.000763 Pa (5.72E-006 mm Hg) Log Koa (Koawin est ): 9.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00393 Octanol/air (Koa) model: 0.000766 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.239 Octanol/air (Koa) model: 0.0577 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.8342 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.970 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.705000 E-17 cm3/molecule-sec Half-Life = 0.107 Days (at 7E11 mol/cm3) Half-Life = 2.569 Hrs Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.73E+005 Log Koc: 5.888 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 = 4.293 (BCF = 1.963e+004) log Kow used: 7.38 (estimated) Volatilization from Water: Henry LC: 0.000188 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.582 hours Half-Life from Model Lake : 236.5 hours (9.853 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0111 0.702 1000 Water 2 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.04e+003 hr
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