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Allyl 6-amino-4-(4-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CC1=C(C(C(=C(O1)N)C#N)c2ccc(cc2)Br)C(=O)OCC=C
InChI=1S/C17H15BrN2O3/c1-3-8-22-17(21)14-10(2)23-16(20)13(9-19)15(14)11-4-6-12(18)7-5-11/h3-7,15H,1,8,20H2,2H3
XKUSDJUFRAOUJH-UHFFFAOYSA-N
CSID:3472288, http://www.chemspider.com/Chemical-Structure.3472288.html (accessed 13:19, Jul 3, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.43 (Adapted Stein & Brown method) Melting Pt (deg C): 196.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-009 (Modified Grain method) Subcooled liquid VP: 1.92E-007 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): 56.18 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5856.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.610E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -8.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8009 Biowin2 (Non-Linear Model) : 0.9518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2327 (months ) Biowin4 (Primary Survey Model) : 3.2816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3043 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1907 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): 2.56E-005 Pa (1.92E-007 mm Hg) Log Koa (Koawin est ): 11.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 0.245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.809 Mackay model : 0.904 Octanol/air (Koa) model: 0.951 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.4075 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.266 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.650625 E-17 cm3/molecule-sec Half-Life = 0.132 Days (at 7E11 mol/cm3) Half-Life = 3.179 Hrs Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1114 Log Koc: 3.047 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.673 (BCF = 47.12) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 2.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.844E+007 hours (1.602E+006 days) Half-Life from Model Lake : 4.194E+008 hours (1.747E+007 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.00102 1.41 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.318 1.3e+004 0 Persistence Time: 2.66e+003 hr
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