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N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-2-pyrimidinamine
Cc1ccc2c(c(nn2n1)c3ccc(cc3)F)c4ccnc(n4)Nc5ccc6c(c5)OCCO6
InChI=1S/C25H19FN6O2/c1-15-2-8-20-23(24(31-32(20)30-15)16-3-5-17(26)6-4-16)19-10-11-27-25(29-19)28-18-7-9-21-22(14-18)34-13-12-33-21/h2-11,14H,12-13H2,1H3,(H,27,28,29)
MYSOMHSTKVRJRA-UHFFFAOYSA-N
CSID:5021909, http://www.chemspider.com/Chemical-Structure.5021909.html (accessed 15:26, Jul 6, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.70 (Adapted Stein & Brown method) Melting Pt (deg C): 272.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-014 (Modified Grain method) Subcooled liquid VP: 1.3E-011 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): 2.019 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.256E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -13.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1526 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5608 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0091 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6120 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5520 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): 1.73E-009 Pa (1.3E-011 mm Hg) Log Koa (Koawin est ): 16.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+003 Octanol/air (Koa) model: 2.36E+004 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 = 305.7167 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.190 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 845.6 Log Koc: 2.927 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 = 1.860 (BCF = 72.52) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 5.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.294E+012 hours (9.56E+010 days) Half-Life from Model Lake : 2.503E+013 hours (1.043E+012 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.000131 0.725 1000 Water 5.32 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.361 3.89e+004 0 Persistence Time: 7.2e+003 hr
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