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2-Amino-4-(2,6-dichlorophenyl)-6-(1-methyl-1H-pyrrol-2-yl)-4H-pyran-3,5-dicarbonitrile
Cn1cccc1C2=C(C(C(=C(O2)N)C#N)c3c(cccc3Cl)Cl)C#N
InChI=1S/C18H12Cl2N4O/c1-24-7-3-6-14(24)17-10(8-21)15(11(9-22)18(23)25-17)16-12(19)4-2-5-13(16)20/h2-7,15H,23H2,1H3
JWEGXSKVMGVGJD-UHFFFAOYSA-N
CSID:2084374, http://www.chemspider.com/Chemical-Structure.2084374.html (accessed 15:08, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.41 (Adapted Stein & Brown method) Melting Pt (deg C): 228.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-011 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 110.5 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5488.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.052E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -11.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6811 Biowin2 (Non-Linear Model) : 0.7776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7418 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1619 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7819 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): 4.88E-007 Pa (3.66E-009 mm Hg) Log Koa (Koawin est ): 14.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.15 Octanol/air (Koa) model: 75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.8143 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.739375 E-17 cm3/molecule-sec Half-Life = 1.550 Days (at 7E11 mol/cm3) Half-Life = 37.199 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 7.721E+004 Log Koc: 4.888 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 = 1.430 (BCF = 26.93) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 4.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.39E+010 hours (9.958E+008 days) Half-Life from Model Lake : 2.607E+011 hours (1.086E+010 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 4.12e-005 1.58 1000 Water 8.75 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.141 3.89e+004 0 Persistence Time: 5.72e+003 hr
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