Try beta.chemspider
2,3,4,9-Tetrahydro-1H-beta-carbolin-6-ol
c1cc2c(cc1O)c3c([nH]2)CNCC3
InChI=1S/C11H12N2O/c14-7-1-2-10-9(5-7)8-3-4-12-6-11(8)13-10/h1-2,5,12-14H,3-4,6H2
HASNCBJLQYTILW-UHFFFAOYSA-N
CSID:140626, http://www.chemspider.com/Chemical-Structure.140626.html (accessed 15:51, Jun 16, 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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.64 (Adapted Stein & Brown method) Melting Pt (deg C): 151.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-007 (Modified Grain method) Subcooled liquid VP: 7.63E-006 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): 3.728e+005 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3933e+005 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 : 1.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.604E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -12.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9822 Biowin2 (Non-Linear Model) : 0.9494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7892 (weeks ) Biowin4 (Primary Survey Model) : 3.5906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1827 Biowin6 (MITI Non-Linear Model): 0.0865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5587 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): 0.00102 Pa (7.63E-006 mm Hg) Log Koa (Koawin est ): 13.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00295 Octanol/air (Koa) model: 3.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0963 Mackay model : 0.191 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.6591 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.149 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.032E+004 Log Koc: 4.014 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 = 0.500 (BCF = 3.162) log Kow used: 0.84 (estimated) Volatilization from Water: Henry LC: 1.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.172E+010 hours (2.988E+009 days) Half-Life from Model Lake : 7.824E+011 hours (3.26E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.87e-007 0.905 1000 Water 35.8 360 1000 Soil 64.2 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 601 hr
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