Try beta.chemspider
(6,8,9,10-Tetrahydro-3H,5H-pyrido[3,2,1-ij]quinolin-1-ylmethylene)malononitrile
C1CC2=CCCN3C2=C(C1)C(=CC3)C=C(C#N)C#N
InChI=1S/C16H15N3/c17-10-12(11-18)9-14-6-8-19-7-2-4-13-3-1-5-15(14)16(13)19/h4,6,9H,1-3,5,7-8H2
YHKFSHOHLREQMZ-UHFFFAOYSA-N
CSID:38937, http://www.chemspider.com/Chemical-Structure.38937.html (accessed 17:41, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.94 (Adapted Stein & Brown method) Melting Pt (deg C): 160.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) Subcooled liquid VP: 3.4E-006 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): 156.5 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.914E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -7.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0376 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2287 (months ) Biowin4 (Primary Survey Model) : 3.0696 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1658 Biowin6 (MITI Non-Linear Model): 0.0282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1794 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): 0.000453 Pa (3.4E-006 mm Hg) Log Koa (Koawin est ): 11.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00662 Octanol/air (Koa) model: 0.0489 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.193 Mackay model : 0.346 Octanol/air (Koa) model: 0.796 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.2617 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.724 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.459412 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.418 Min Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.052E+004 Log Koc: 4.312 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 = 1.938 (BCF = 86.76) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 3.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.793E+006 hours (1.164E+005 days) Half-Life from Model Lake : 3.047E+007 hours (1.27E+006 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.0013 0.114 1000 Water 11.4 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.819 1.3e+004 0 Persistence Time: 2.18e+003 hr
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