- Charge
6-Hydroxy-9-(4-hydroxyphenyl)-1-oxo-2,3,5,7-tetrahydro-1H-dipyrrolo[4,3,2-de:2',3'-h]quinolin-1-ium
O=[N+]5c3c2c(c1ccc(O)cc1)cnc2c(O)c4c3c(cn4)CC5
InChI=1S/C18H13N3O3/c22-11-3-1-9(2-4-11)12-8-20-16-14(12)17-13-10(5-6-21(17)24)7-19-15(13)18(16)23/h1-4,7-8H,5-6H2,(H3-,19,20,22,23,24)/p+1
LGIMHCMNEHRRBS-UHFFFAOYSA-O
CSID:9384463, http://www.chemspider.com/Chemical-Structure.9384463.html (accessed 02:54, Apr 20, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.23 (Adapted Stein & Brown method) Melting Pt (deg C): 301.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.45E-019 (Modified Grain method) Subcooled liquid VP: 1.03E-015 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): 127.4 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.796E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -26.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8813 Biowin2 (Non-Linear Model) : 0.7015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5292 (weeks-months) Biowin4 (Primary Survey Model) : 3.3964 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1083 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2546 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): 1.37E-013 Pa (1.03E-015 mm Hg) Log Koa (Koawin est ): 28.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+007 Octanol/air (Koa) model: 3.09E+015 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 = 46.5833 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.755 Hrs 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 : 4.927E+006 Log Koc: 6.693 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 = 0.503 (BCF = 3.185) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 7.05E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.486E+025 hours (6.193E+023 days) Half-Life from Model Lake : 1.621E+026 hours (6.756E+024 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.56e-012 5.51 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight