N-Allyl-2-imino-1-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
COc1ccc(cc1)CCn2c(=N)c(cc3c2nc4ccccn4c3=O)C(=O)NCC=C
InChI=1S/C24H23N5O3/c1-3-12-26-23(30)18-15-19-22(27-20-6-4-5-13-28(20)24(19)31)29(21(18)25)14-11-16-7-9-17(32-2)10-8-16/h3-10,13,15,25H,1,11-12,14H2,2H3,(H,26,30)
IXCWLOPAXARVJO-UHFFFAOYSA-N
CSID:21351447, http://www.chemspider.com/Chemical-Structure.21351447.html (accessed 06:50, Apr 19, 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) = -0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.89 (Adapted Stein & Brown method) Melting Pt (deg C): 291.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-015 (Modified Grain method) Subcooled liquid VP: 1.2E-012 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): 246 log Kow used: -0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.055E-018 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) : 1.1500 Biowin2 (Non-Linear Model) : 0.9940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0087 (months ) Biowin4 (Primary Survey Model) : 3.6475 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0089 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2409 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): 1.6E-010 Pa (1.2E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+004 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 = 262.1056 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.382 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.185000 E-17 cm3/molecule-sec Half-Life = 0.524 Days (at 7E11 mol/cm3) Half-Life = 12.588 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 : 7.402E+005 Log Koc: 5.869 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 = 0.500 (BCF = 3.162) log Kow used: -0.47 (estimated) Volatilization from Water: Henry LC: 3.06E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.971E+014 hours (1.655E+013 days) Half-Life from Model Lake : 4.332E+015 hours (1.805E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.61e-005 0.909 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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