Try beta.chemspider
1-{3-[(2-Fluorophenoxy)methyl]-4-methoxyphenyl}-2,3,4,9-tetrahydro-1H-beta-carboline
COc1ccc(cc1COc2ccccc2F)C3c4c(c5ccccc5[nH]4)CCN3
InChI=1S/C25H23FN2O2/c1-29-22-11-10-16(14-17(22)15-30-23-9-5-3-7-20(23)26)24-25-19(12-13-27-24)18-6-2-4-8-21(18)28-25/h2-11,14,24,27-28H,12-13,15H2,1H3
XLCLUPYUHIBXRE-UHFFFAOYSA-N
CSID:3048178, http://www.chemspider.com/Chemical-Structure.3048178.html (accessed 12:00, May 5, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.39 (Adapted Stein & Brown method) Melting Pt (deg C): 236.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-012 (Modified Grain method) Subcooled liquid VP: 1.42E-009 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): 0.7658 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.193E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -12.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2183 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7362 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4095 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0547 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0241 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): 1.89E-007 Pa (1.42E-009 mm Hg) Log Koa (Koawin est ): 18.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.8 Octanol/air (Koa) model: 5.04E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 338.1870 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.772 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 8.454E+006 Log Koc: 6.927 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 = 3.443 (BCF = 2771) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 2.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.107E+011 hours (1.711E+010 days) Half-Life from Model Lake : 4.48E+012 hours (1.867E+011 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 3.58e-006 0.759 1000 Water 2.2 4.32e+003 1000 Soil 73.9 8.64e+003 1000 Sediment 23.9 3.89e+004 0 Persistence Time: 1.07e+004 hr
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