Try beta.chemspider
2-[(3-Ethoxypropyl)amino]-8-methyl-5-oxo-N-(tetrahydro-2-furanylmethyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CCOCCCNc1c(cc2c(n1)nc3ccc(cn3c2=O)C)C(=O)NCC4CCCO4
InChI=1S/C23H29N5O4/c1-3-31-10-5-9-24-20-17(22(29)25-13-16-6-4-11-32-16)12-18-21(27-20)26-19-8-7-15(2)14-28(19)23(18)30/h7-8,12,14,16H,3-6,9-11,13H2,1-2H3,(H,24,27)(H,25,29)
FHOSXOVQPWXXSG-UHFFFAOYSA-N
CSID:2413810, http://www.chemspider.com/Chemical-Structure.2413810.html (accessed 17:26, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.56 (Adapted Stein & Brown method) Melting Pt (deg C): 285.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-015 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 40.18 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59870 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.793E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -20.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1244 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7530 (months ) Biowin4 (Primary Survey Model) : 3.4779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1841 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1167 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): 3.4E-010 Pa (2.55E-012 mm Hg) Log Koa (Koawin est ): 22.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E+003 Octanol/air (Koa) model: 5.57E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.7715 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 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 : 496.6 Log Koc: 2.696 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 = 0.774 (BCF = 5.948) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 8.75E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.403E+019 hours (5.845E+017 days) Half-Life from Model Lake : 1.53E+020 hours (6.376E+018 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 4.75e-010 1.13 1000 Water 25.1 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight