[6-Hydroxy-3-(6-hydroxy-1H-indol-3-yl)-9H-beta-carbolin-4-yl](oxo)acetic acid
C1=CC2=C(C=C1O)NC=C2C3=NC=C4C(=C3C(=O)C(=O)O)C5=C(N4)C=CC(=C5)O
InChI=1S/C21H13N3O5/c25-9-2-4-14-12(5-9)17-16(24-14)8-23-19(18(17)20(27)21(28)29)13-7-22-15-6-10(26)1-3-11(13)15/h1-8,22,24-26H,(H,28,29)
AYFYGTZIXVBNOU-UHFFFAOYSA-N
CSID:9763903, http://www.chemspider.com/Chemical-Structure.9763903.html (accessed 11:10, Apr 19, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.90 (Adapted Stein & Brown method) Melting Pt (deg C): 302.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.73E-019 (Modified Grain method) Subcooled liquid VP: 8.55E-016 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): 30.32 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.131E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -28.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8674 Biowin2 (Non-Linear Model) : 0.4921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8205 (weeks ) Biowin4 (Primary Survey Model) : 3.7538 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0649 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4209 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): 1.14E-013 Pa (8.55E-016 mm Hg) Log Koa (Koawin est ): 30.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E+007 Octanol/air (Koa) model: 9.23E+017 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 = 589.3058 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.068 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.208E+005 Log Koc: 5.082 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: 2.28 (estimated) Volatilization from Water: Henry LC: 1.24E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.293E+026 hours (3.872E+025 days) Half-Life from Model Lake : 1.014E+028 hours (4.224E+026 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 5.5e-014 0.436 1000 Water 20.1 360 1000 Soil 79.8 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 737 hr
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