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- Double-bond stereo
Ethyl 4-{5-[(Z)-(2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]-2-furyl}benzoate
CCOC(=O)c1ccc(cc1)c2ccc(o2)/C=C/3\c4c(c(c(nc4C(=C3C)C#N)N)C#N)C
InChI=1S/C26H20N4O3/c1-4-32-26(31)17-7-5-16(6-8-17)22-10-9-18(33-22)11-19-14(2)20(12-27)24-23(19)15(3)21(13-28)25(29)30-24/h5-11H,4H2,1-3H3,(H2,29,30)/b19-11-
NSVAPMNMHQDGJH-ODLFYWEKSA-N
CSID:4503426, http://www.chemspider.com/Chemical-Structure.4503426.html (accessed 12:26, Apr 27, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.71 (Adapted Stein & Brown method) Melting Pt (deg C): 277.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-014 (Modified Grain method) Subcooled liquid VP: 7.11E-012 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): 0.01765 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.807E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -16.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9943 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7861 (months ) Biowin4 (Primary Survey Model) : 3.1209 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1433 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2202 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): 9.48E-010 Pa (7.11E-012 mm Hg) Log Koa (Koawin est ): 22.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E+003 Octanol/air (Koa) model: 6.07E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.0991 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.043 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.832E+006 Log Koc: 6.263 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.597E-002 L/mol-sec Kb Half-Life at pH 8: 222.988 days Kb Half-Life at pH 7: 6.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.580 (BCF = 3800) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 3.59E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.407E+015 hours (1.42E+014 days) Half-Life from Model Lake : 3.717E+016 hours (1.549E+015 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 2.73e-007 0.0588 1000 Water 3.81 1.44e+003 1000 Soil 59.6 2.88e+003 1000 Sediment 36.5 1.3e+004 0 Persistence Time: 4.41e+003 hr
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