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3-Carboxy-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium
COC(=O)c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC([NH2+]2)C(=O)O
InChI=1S/C20H18N2O4/c1-26-20(25)12-8-6-11(7-9-12)17-18-14(10-16(22-17)19(23)24)13-4-2-3-5-15(13)21-18/h2-9,16-17,21-22H,10H2,1H3,(H,23,24)/p+1
LGZGOHXTBJSWFV-UHFFFAOYSA-O
CSID:3472146, http://www.chemspider.com/Chemical-Structure.3472146.html (accessed 20:28, Jun 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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.59 (Adapted Stein & Brown method) Melting Pt (deg C): 319.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-014 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 14.37 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.077E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -15.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0361 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8793 (weeks ) Biowin4 (Primary Survey Model) : 3.9315 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2411 Biowin6 (MITI Non-Linear Model): 0.0354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4797 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): 2.63E-008 Pa (1.97E-010 mm Hg) Log Koa (Koawin est ): 16.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 114 Octanol/air (Koa) model: 3.31E+003 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 = 301.0584 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.580 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 : 1.009E+004 Log Koc: 4.004 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.238E-002 L/mol-sec Kb Half-Life at pH 8: 358.494 days Kb Half-Life at pH 7: 9.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.66 (estimated) Volatilization from Water: Henry LC: 8.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.322E+014 hours (5.508E+012 days) Half-Life from Model Lake : 1.442E+015 hours (6.009E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.2e-006 0.853 1000 Water 36.7 360 1000 Soil 63.2 720 1000 Sediment 0.0701 3.24e+003 0 Persistence Time: 594 hr
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