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N-Butyl-2-imino-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CCCCNC(=O)c1cc2c(nc3ccccn3c2=O)n(c1=N)Cc4cccnc4
InChI=1S/C22H22N6O2/c1-2-3-10-25-21(29)16-12-17-20(26-18-8-4-5-11-27(18)22(17)30)28(19(16)23)14-15-7-6-9-24-13-15/h4-9,11-13,23H,2-3,10,14H2,1H3,(H,25,29)
RLPKCWKTPYSENG-UHFFFAOYSA-N
CSID:21347278, http://www.chemspider.com/Chemical-Structure.21347278.html (accessed 15:58, May 9, 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) = -1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.54 (Adapted Stein & Brown method) Melting Pt (deg C): 282.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-015 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 6.715e+004 log Kow used: -1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1218.8 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]: 3.817E-020 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) : 0.9301 Biowin2 (Non-Linear Model) : 0.9469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2855 (weeks-months) Biowin4 (Primary Survey Model) : 3.9283 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1086 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7346 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): 4.61E-010 Pa (3.46E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+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 = 210.1599 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 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 : 1.04E+006 Log Koc: 6.017 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: -1.60 (estimated) Volatilization from Water: Henry LC: 3.82E-020 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.077E+016 hours (1.282E+015 days) Half-Life from Model Lake : 3.357E+017 hours (1.399E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.8e-007 1.17 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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