Try beta.chemspider
- 1 of 1 defined stereocentres
(5S)-5-(2-Chloro-6-fluorophenyl)-2-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(1H,6H)-dione
Fc1cccc(Cl)c1[C@@H]2C/3=C(\NC(=O)C2)NC(=N/C\3=O)\c4ccccc4
InChI=1S/C19H13ClFN3O2/c20-12-7-4-8-13(21)15(12)11-9-14(25)22-18-16(11)19(26)24-17(23-18)10-5-2-1-3-6-10/h1-8,11H,9H2,(H2,22,23,24,25,26)/t11-/m1/s1
GMHCTELWOMQCOJ-LLVKDONJSA-N
CSID:6336658, http://www.chemspider.com/Chemical-Structure.6336658.html (accessed 14:41, May 19, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.91 (Adapted Stein & Brown method) Melting Pt (deg C): 284.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-015 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 12.71 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.443E-016 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) : -0.0280 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6614 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1621 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8807 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): 3.76E-010 Pa (2.82E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+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 = 97.1509 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.321 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 1.283E+006 Log Koc: 6.108 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 = 1.615 (BCF = 41.24) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.44E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.801E+012 hours (3.25E+011 days) Half-Life from Model Lake : 8.51E+013 hours (3.546E+012 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.000194 2.38 1000 Water 6.8 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 0.196 3.89e+004 0 Persistence Time: 6.49e+003 hr
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