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2,4-Dibromo-6-{[(9H-carbazol-9-ylmethyl)(methyl)amino]methyl}phenol
CN(Cc1cc(cc(c1O)Br)Br)Cn2c3ccccc3c4c2cccc4
InChI=1S/C21H18Br2N2O/c1-24(12-14-10-15(22)11-18(23)21(14)26)13-25-19-8-4-2-6-16(19)17-7-3-5-9-20(17)25/h2-11,26H,12-13H2,1H3
VNHHQSIGAHIEJU-UHFFFAOYSA-N
CSID:227485, http://www.chemspider.com/Chemical-Structure.227485.html (accessed 00:18, Apr 29, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.98 (Adapted Stein & Brown method) Melting Pt (deg C): 225.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-012 (Modified Grain method) Subcooled liquid VP: 6.03E-010 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): 0.02134 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.246E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -10.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0064 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4260 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3203 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3942 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2481 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): 8.04E-008 Pa (6.03E-010 mm Hg) Log Koa (Koawin est ): 16.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.3 Octanol/air (Koa) model: 4.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.8727 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.579 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.043E+006 Log Koc: 6.018 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 = 3.560 (BCF = 3633) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 1.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.121E+008 hours (3.384E+007 days) Half-Life from Model Lake : 8.859E+009 hours (3.691E+008 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00181 0.719 1000 Water 1.32 4.32e+003 1000 Soil 53.6 8.64e+003 1000 Sediment 45.1 3.89e+004 0 Persistence Time: 1.08e+004 hr
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