Try beta.chemspider
1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CC1c2c(c3ccccc3[nH]2)CC(N1)C(=O)O
InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
ZUPHXNBLQCSEIA-UHFFFAOYSA-N
CSID:66213, http://www.chemspider.com/Chemical-Structure.66213.html (accessed 05:25, Jul 8, 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) = -0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.66 (Adapted Stein & Brown method) Melting Pt (deg C): 301.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-010 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 1127 log Kow used: -0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 247.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.538E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.75 (KowWin est) Log Kaw used: -12.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9191 Biowin2 (Non-Linear Model) : 0.8879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0045 (weeks ) Biowin4 (Primary Survey Model) : 3.8758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2218 Biowin6 (MITI Non-Linear Model): 0.0593 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6896 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): 3.36E-005 Pa (2.52E-007 mm Hg) Log Koa (Koawin est ): 11.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0893 Octanol/air (Koa) model: 0.0504 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 0.801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.5219 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.711 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 922.9 Log Koc: 2.965 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: -0.75 (estimated) Volatilization from Water: Henry LC: 2.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.191E+010 hours (1.746E+009 days) Half-Life from Model Lake : 4.572E+011 hours (1.905E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.53e-006 0.857 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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