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- Double-bond stereo
(5Z)-5-[[3-(2,7-dimethyl-2,3-dihydrobenzofuran-5-yl)-1-phenyl-pyrazol-4-yl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile
CCN1C(=O)/C(=C\c2cn(nc2c3cc(c4c(c3)CC(O4)C)C)c5ccccc5)/C(=C(C1=O)C#N)C
InChI=1S/C29H26N4O3/c1-5-32-28(34)24(19(4)25(15-30)29(32)35)14-22-16-33(23-9-7-6-8-10-23)31-26(22)20-11-17(2)27-21(13-20)12-18(3)36-27/h6-11,13-14,16,18H,5,12H2,1-4H3/b24-14-
BHDYGKXZMUAJLZ-OYKKKHCWSA-N
CSID:5009885, http://www.chemspider.com/Chemical-Structure.5009885.html (accessed 01:21, May 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.60 (Adapted Stein & Brown method) Melting Pt (deg C): 330.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-018 (Modified Grain method) Subcooled liquid VP: 6.39E-015 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): 0.008537 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.630E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -17.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1961 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8734 (months ) Biowin4 (Primary Survey Model) : 3.0370 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3239 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2715 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): 8.52E-013 Pa (6.39E-015 mm Hg) Log Koa (Koawin est ): 23.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+006 Octanol/air (Koa) model: 8.51E+010 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 = 81.6468 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.572 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.159000 E-17 cm3/molecule-sec Half-Life = 0.363 Days (at 7E11 mol/cm3) Half-Life = 8.707 Hrs 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 : 5.67E+005 Log Koc: 5.754 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 = 3.624 (BCF = 4207) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 2.94E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.356E+016 hours (1.815E+015 days) Half-Life from Model Lake : 4.752E+017 hours (1.98E+016 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 3.42e-005 2.31 1000 Water 3.58 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 38.3 1.3e+004 0 Persistence Time: 4.52e+003 hr
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