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2-Imino-1-(3-isopropoxypropyl)-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CC(C)OCCCn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)NCc4cccnc4
InChI=1S/C24H26N6O3/c1-16(2)33-12-6-11-30-21(25)18(23(31)27-15-17-7-5-9-26-14-17)13-19-22(30)28-20-8-3-4-10-29(20)24(19)32/h3-5,7-10,13-14,16,25H,6,11-12,15H2,1-2H3,(H,27,31)
POVLSUCVTCOAAS-UHFFFAOYSA-N
CSID:21351844, http://www.chemspider.com/Chemical-Structure.21351844.html (accessed 15:17, May 21, 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) = -1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.80 (Adapted Stein & Brown method) Melting Pt (deg C): 296.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-016 (Modified Grain method) Subcooled liquid VP: 6.15E-013 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): 7.056e+004 log Kow used: -1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3596.4 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]: 4.888E-021 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) : 0.4533 Biowin2 (Non-Linear Model) : 0.0467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8812 (months ) Biowin4 (Primary Survey Model) : 3.5859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2885 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9195 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): 8.2E-011 Pa (6.15E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+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 = 231.7451 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 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 : 2.976E+005 Log Koc: 5.474 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: -1.95 (estimated) Volatilization from Water: Henry LC: 4.89E-021 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.531E+017 hours (1.055E+016 days) Half-Life from Model Lake : 2.761E+018 hours (1.151E+017 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 1.82e-007 1.07 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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