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7-Amino-5-(2,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydro-4H-pyrano[2,3-d]pyrimidine-6-carbonitrile
Cc1[nH]c(=O)c2c(n1)OC(=C(C2c3ccc(cc3Cl)Cl)C#N)N
InChI=1S/C15H10Cl2N4O2/c1-6-20-14(22)12-11(8-3-2-7(16)4-10(8)17)9(5-18)13(19)23-15(12)21-6/h2-4,11H,19H2,1H3,(H,20,21,22)
OOAGZWDMEGIFHV-UHFFFAOYSA-N
CSID:2121184, http://www.chemspider.com/Chemical-Structure.2121184.html (accessed 17:07, Jul 6, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.79 (Adapted Stein & Brown method) Melting Pt (deg C): 269.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-014 (Modified Grain method) Subcooled liquid VP: 1.87E-011 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): 68.01 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58749 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 : 3.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.560E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -12.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5948 Biowin2 (Non-Linear Model) : 0.4043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8187 (months ) Biowin4 (Primary Survey Model) : 3.1185 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0660 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0635 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): 2.49E-009 Pa (1.87E-011 mm Hg) Log Koa (Koawin est ): 14.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 175 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 = 63.4284 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.024 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.194375 E-17 cm3/molecule-sec Half-Life = 0.959 Days (at 7E11 mol/cm3) Half-Life = 23.028 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 : 2412 Log Koc: 3.382 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 = 0.832 (BCF = 6.797) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 3.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.266E+011 hours (1.361E+010 days) Half-Life from Model Lake : 3.563E+012 hours (1.484E+011 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.00214 3.44 1000 Water 23.5 1.44e+003 1000 Soil 76.4 2.88e+003 1000 Sediment 0.0916 1.3e+004 0 Persistence Time: 1.87e+003 hr
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