Try beta.chemspider
- Charge
7-{[2-(4-Hydroxyphenyl)ethyl]amino}-8-oxo-1,3,4,8-tetrahydropyrrolo[4,3,2-de]quinolin-5-ium
c1cc(ccc1CCNC2=CC3=[NH+]CCc4c3c([nH]c4)C2=O)O
InChI=1S/C18H17N3O2/c22-13-3-1-11(2-4-13)5-7-20-15-9-14-16-12(6-8-19-14)10-21-17(16)18(15)23/h1-4,9-10,20-22H,5-8H2/p+1
BBIQXQHDNKDTQK-UHFFFAOYSA-O
CSID:10291275, http://www.chemspider.com/Chemical-Structure.10291275.html (accessed 14:09, Apr 26, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.45 (Adapted Stein & Brown method) Melting Pt (deg C): 210.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-011 (Modified Grain method) Subcooled liquid VP: 4.46E-009 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): 331.3 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 180.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.762E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -15.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9870 Biowin2 (Non-Linear Model) : 0.7964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4286 (weeks-months) Biowin4 (Primary Survey Model) : 3.3280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0180 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1861 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): 5.95E-007 Pa (4.46E-009 mm Hg) Log Koa (Koawin est ): 17.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04 Octanol/air (Koa) model: 1.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.5195 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.060 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.24E+005 Log Koc: 5.093 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 = 0.359 (BCF = 2.284) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.11E+013 hours (2.546E+012 days) Half-Life from Model Lake : 6.665E+014 hours (2.777E+013 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 3.88e-008 0.864 1000 Water 16.3 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.127 8.1e+003 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight