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6-Bromo-1-{3-[(4-chlorobenzyl)oxy]phenyl}-2,3,4,9-tetrahydro-1H-beta-carboline
c1cc(cc(c1)OCc2ccc(cc2)Cl)C3c4c(c5cc(ccc5[nH]4)Br)CCN3
InChI=1S/C24H20BrClN2O/c25-17-6-9-22-21(13-17)20-10-11-27-23(24(20)28-22)16-2-1-3-19(12-16)29-14-15-4-7-18(26)8-5-15/h1-9,12-13,23,27-28H,10-11,14H2
PUTOURZFVIPSMC-UHFFFAOYSA-N
CSID:2825536, http://www.chemspider.com/Chemical-Structure.2825536.html (accessed 11:30, Apr 24, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.80 (Adapted Stein & Brown method) Melting Pt (deg C): 249.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-013 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 0.02533 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.321E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -12.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5725 Biowin2 (Non-Linear Model) : 0.0325 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7143 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2891 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4767 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): 3.51E-008 Pa (2.63E-010 mm Hg) Log Koa (Koawin est ): 18.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.6 Octanol/air (Koa) model: 2.1E+006 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 = 343.5704 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.415 Min 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 : 1.846E+007 Log Koc: 7.266 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 = 4.408 (BCF = 2.556e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 1.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.038E+011 hours (4.325E+009 days) Half-Life from Model Lake : 1.132E+012 hours (4.718E+010 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 6.45e-005 0.747 1000 Water 0.756 4.32e+003 1000 Soil 54.6 8.64e+003 1000 Sediment 44.7 3.89e+004 0 Persistence Time: 1.43e+004 hr
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