Try beta.chemspider
2-Imino-8-methyl-1-[3-(4-morpholinyl)propyl]-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one
Cc1ccc2nc3c(cc(c(=N)n3CCCN4CCOCC4)S(=O)(=O)c5ccccc5)c(=O)n2c1
InChI=1S/C25H27N5O4S/c1-18-8-9-22-27-24-20(25(31)30(22)17-18)16-21(35(32,33)19-6-3-2-4-7-19)23(26)29(24)11-5-10-28-12-14-34-15-13-28/h2-4,6-9,16-17,26H,5,10-15H2,1H3
BMUSDOBKEPZOQX-UHFFFAOYSA-N
CSID:11882647, http://www.chemspider.com/Chemical-Structure.11882647.html (accessed 14:10, May 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) = -1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.11 (Adapted Stein & Brown method) Melting Pt (deg C): 301.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-016 (Modified Grain method) Subcooled liquid VP: 3.07E-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): 1909 log Kow used: -1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 800.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.539E-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) : 0.2982 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8127 (months ) Biowin4 (Primary Survey Model) : 3.0482 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4196 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0986 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): 4.09E-011 Pa (3.07E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E+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 = 437.0530 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.621 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 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 : 3.338E+005 Log Koc: 5.524 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: -1.98 (estimated) Volatilization from Water: Henry LC: 8.54E-020 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.523E+016 hours (6.347E+014 days) Half-Life from Model Lake : 1.662E+017 hours (6.924E+015 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 6.59e-006 0.526 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
Click to predict properties on the Chemicalize site
Advertisement
Spotlight