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3-{[3-(3,6-Dibromo-9H-carbazol-9-yl)-2-hydroxypropyl]amino}-1-propanol
c1cc2c(cc1Br)c3cc(ccc3n2CC(CNCCCO)O)Br
InChI=1S/C18H20Br2N2O2/c19-12-2-4-17-15(8-12)16-9-13(20)3-5-18(16)22(17)11-14(24)10-21-6-1-7-23/h2-5,8-9,14,21,23-24H,1,6-7,10-11H2
SJLSBHXQVOHCQJ-UHFFFAOYSA-N
CSID:12255863, http://www.chemspider.com/Chemical-Structure.12255863.html (accessed 01:26, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.38 (Adapted Stein & Brown method) Melting Pt (deg C): 226.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-014 (Modified Grain method) Subcooled liquid VP: 6.45E-012 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): 0.4287 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 221.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.189E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -13.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5757 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0087 (months ) Biowin4 (Primary Survey Model) : 2.8967 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2050 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4044 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): 8.6E-010 Pa (6.45E-012 mm Hg) Log Koa (Koawin est ): 17.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E+003 Octanol/air (Koa) model: 5.12E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.9233 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 399.3 Log Koc: 2.601 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 = 1.716 (BCF = 51.94) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 1.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.117E+012 hours (4.652E+010 days) Half-Life from Model Lake : 1.218E+013 hours (5.075E+011 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.00105 1.57 1000 Water 8.63 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.47 1.3e+004 0 Persistence Time: 2.87e+003 hr
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