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1-(2,4-Dimethylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-beta-carboline
Cc1ccc(c(c1)C)C2c3c(c4cc(ccc4[nH]3)F)CCN2
InChI=1S/C19H19FN2/c1-11-3-5-14(12(2)9-11)18-19-15(7-8-21-18)16-10-13(20)4-6-17(16)22-19/h3-6,9-10,18,21-22H,7-8H2,1-2H3
OUARJNVODOSZQW-UHFFFAOYSA-N
CSID:2809178, http://www.chemspider.com/Chemical-Structure.2809178.html (accessed 09:35, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.12 (Adapted Stein & Brown method) Melting Pt (deg C): 185.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-008 (Modified Grain method) Subcooled liquid VP: 7.7E-007 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): 15.74 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.986E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1153 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9416 (months ) Biowin4 (Primary Survey Model) : 3.2742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0265 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5115 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): 0.000103 Pa (7.7E-007 mm Hg) Log Koa (Koawin est ): 13.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0292 Octanol/air (Koa) model: 19.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.513 Mackay model : 0.7 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.1380 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.912 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.607 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.066E+006 Log Koc: 6.028 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 = 2.846 (BCF = 701.3) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.167E+007 hours (3.403E+006 days) Half-Life from Model Lake : 8.909E+008 hours (3.712E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.000129 0.83 1000 Water 7.44 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 9.47 1.3e+004 0 Persistence Time: 3.14e+003 hr
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