11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbonitrile
c1c2cc(c(=O)oc2c3c4c1CCCN4CCC3)C#N
InChI=1S/C16H14N2O2/c17-9-12-8-11-7-10-3-1-5-18-6-2-4-13(14(10)18)15(11)20-16(12)19/h7-8H,1-6H2
LGDDFMCJIHJNMK-UHFFFAOYSA-N
CSID:65515, http://www.chemspider.com/Chemical-Structure.65515.html (accessed 04:33, Mar 29, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.82 (Adapted Stein & Brown method) Melting Pt (deg C): 182.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-008 (Modified Grain method) Subcooled liquid VP: 7E-007 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): 2441 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.268E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -7.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8967 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4137 (weeks-months) Biowin4 (Primary Survey Model) : 3.3393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3812 Biowin6 (MITI Non-Linear Model): 0.1364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9340 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): 9.33E-005 Pa (7E-007 mm Hg) Log Koa (Koawin est ): 9.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0321 Octanol/air (Koa) model: 0.00105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.537 Mackay model : 0.72 Octanol/air (Koa) model: 0.0773 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.0850 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.411250 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.290 Hrs Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1586 Log Koc: 3.200 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 = 0.777 (BCF = 5.984) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 4.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.003E+006 hours (8.346E+004 days) Half-Life from Model Lake : 2.185E+007 hours (9.105E+005 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.00972 0.876 1000 Water 25.9 900 1000 Soil 74 1.8e+003 1000 Sediment 0.0915 8.1e+003 0 Persistence Time: 1.22e+003 hr
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