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- Double-bond stereo
(5Z)-2-Amino-5-[4-(dimethylamino)benzylidene]-4,6-dimethyl-5H-cyclopenta[b]pyridine-3,7-dicarbonitrile
Cc1c(c(nc2c1/C(=C\c3ccc(cc3)N(C)C)/C(=C2C#N)C)N)C#N
InChI=1S/C21H19N5/c1-12-16(9-14-5-7-15(8-6-14)26(3)4)19-13(2)18(11-23)21(24)25-20(19)17(12)10-22/h5-9H,1-4H3,(H2,24,25)/b16-9-
JOOFETYQWOADGJ-SXGWCWSVSA-N
CSID:1309461, http://www.chemspider.com/Chemical-Structure.1309461.html (accessed 19:12, May 23, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.13 (Adapted Stein & Brown method) Melting Pt (deg C): 228.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-011 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 0.8457 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.286E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -15.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6601 Biowin2 (Non-Linear Model) : 0.9053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6012 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7411 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3545 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9413 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): 4.96E-007 Pa (3.72E-009 mm Hg) Log Koa (Koawin est ): 19.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.05 Octanol/air (Koa) model: 1.32E+007 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 = 248.4016 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 454.895996 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 3.628 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.885E+005 Log Koc: 5.460 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 = 2.592 (BCF = 391.2) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 8.7E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.243E+014 hours (5.181E+012 days) Half-Life from Model Lake : 1.357E+015 hours (5.652E+013 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 5.14e-009 0.0571 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
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