8-(2,6-Difluorophenyl)-2-[(1,3-dihydroxy-2-propanyl)amino]-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7(8H)-one
Cc1cc(ccc1c2c3ccc(=O)n(c3nc(n2)NC(CO)CO)c4c(cccc4F)F)F
InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)
ORVNHOYNEHYKJG-UHFFFAOYSA-N
CSID:8473450, http://www.chemspider.com/Chemical-Structure.8473450.html (accessed 08:25, Nov 29, 2023)
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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.02 (Adapted Stein & Brown method) Melting Pt (deg C): 275.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-018 (Modified Grain method) Subcooled liquid VP: 2.71E-015 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): 0.1821 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.563E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -16.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5512 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0256 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1511 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9494 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): 3.61E-013 Pa (2.71E-015 mm Hg) Log Koa (Koawin est ): 20.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E+006 Octanol/air (Koa) model: 1.26E+008 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 = 91.7483 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.399 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2118 Log Koc: 3.326 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 = 2.141 (BCF = 138.5) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 1.61E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.769E+014 hours (3.237E+013 days) Half-Life from Model Lake : 8.475E+015 hours (3.531E+014 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.00149 2.31 1000 Water 3.69 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 6.04 3.89e+004 0 Persistence Time: 8.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight