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Allyl 1,3,7-trimethyl-2,4-dioxo-5-(3,4,5-trimethoxyphenyl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
CC1=C(C(c2c(n(c(=O)n(c2=O)C)C)N1)c3cc(c(c(c3)OC)OC)OC)C(=O)OCC=C
InChI=1S/C23H27N3O7/c1-8-9-33-22(28)16-12(2)24-20-18(21(27)26(4)23(29)25(20)3)17(16)13-10-14(30-5)19(32-7)15(11-13)31-6/h8,10-11,17,24H,1,9H2,2-7H3
BPPZWYFLBVORAZ-UHFFFAOYSA-N
CSID:4045396, http://www.chemspider.com/Chemical-Structure.4045396.html (accessed 05:06, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.24 (Adapted Stein & Brown method) Melting Pt (deg C): 272.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-014 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 23.6 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.994E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3082 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1036 (months ) Biowin4 (Primary Survey Model) : 3.6228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3910 Biowin6 (MITI Non-Linear Model): 0.0318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7750 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): 1.68E-009 Pa (1.26E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.4344 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.959 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.731250 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.826 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 : 8987 Log Koc: 3.954 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 = 0.881 (BCF = 7.595) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 5.99E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.089E+012 hours (8.705E+010 days) Half-Life from Model Lake : 2.279E+013 hours (9.496E+011 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.000556 0.602 1000 Water 22.2 1.44e+003 1000 Soil 77.7 2.88e+003 1000 Sediment 0.0934 1.3e+004 0 Persistence Time: 1.91e+003 hr
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