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6-{[2-(Dimethylamino)ethyl]amino}-3-hydroxy-7H-indeno[2,1-c]quinolin-7-one
CN(C)CCNc1c2c(c3ccc(cc3n1)O)-c4ccccc4C2=O
InChI=1S/C20H19N3O2/c1-23(2)10-9-21-20-18-17(13-5-3-4-6-14(13)19(18)25)15-8-7-12(24)11-16(15)22-20/h3-8,11,24H,9-10H2,1-2H3,(H,21,22)
ROWSTIYZUWEOMM-UHFFFAOYSA-N
CSID:10664652, http://www.chemspider.com/Chemical-Structure.10664652.html (accessed 17:28, May 3, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.82 (Adapted Stein & Brown method) Melting Pt (deg C): 223.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-012 (Modified Grain method) Subcooled liquid VP: 8.38E-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): 5.087 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.450E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -18.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2725 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1066 (months ) Biowin4 (Primary Survey Model) : 2.9878 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1831 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6029 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): 1.12E-007 Pa (8.38E-010 mm Hg) Log Koa (Koawin est ): 23.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.8 Octanol/air (Koa) model: 2.55E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.6339 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.892 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.953E+005 Log Koc: 5.291 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 = 1.763 (BCF = 57.95) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 4.6E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.324E+017 hours (9.683E+015 days) Half-Life from Model Lake : 2.535E+018 hours (1.056E+017 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 3.26e-011 0.996 1000 Water 8.08 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3.01e+003 hr
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