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4-(3-Chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2(1H)-one
CCc1ccc2c(nc(=O)n(c2n1)CC)c3cccc(c3)Cl
InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3
MNHXYNNKDDXKNP-UHFFFAOYSA-N
CSID:5037176, http://www.chemspider.com/Chemical-Structure.5037176.html (accessed 11:54, Apr 24, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.04 (Adapted Stein & Brown method) Melting Pt (deg C): 185.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-008 (Modified Grain method) Subcooled liquid VP: 8.2E-007 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): 4.649 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.554E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -8.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3158 Biowin2 (Non-Linear Model) : 0.0107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0101 (months ) Biowin4 (Primary Survey Model) : 3.1424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2049 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2474 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): 0.000109 Pa (8.2E-007 mm Hg) Log Koa (Koawin est ): 12.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0274 Octanol/air (Koa) model: 0.332 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.498 Mackay model : 0.687 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1435 E-12 cm3/molecule-sec Half-Life = 0.706 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.476 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.381E+005 Log Koc: 5.377 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 = 2.312 (BCF = 205.2) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 1.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.055E+006 hours (2.94E+005 days) Half-Life from Model Lake : 7.697E+007 hours (3.207E+006 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.00161 17 1000 Water 8.62 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 2.9e+003 hr
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