- 1 of 1 defined stereocentres
(2R)-1-({4-[(4-Fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)-2-propanol
Cc1cc2c([nH]1)ccc(c2F)Oc3c4c(c(cn4ncn3)OC[C@@H](C)O)C
InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
WCWUXEGQKLTGDX-LLVKDONJSA-N
CSID:9409099, http://www.chemspider.com/Chemical-Structure.9409099.html (accessed 13:34, Apr 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.02 (Adapted Stein & Brown method) Melting Pt (deg C): 227.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 2.067 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 220.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.324E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -16.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2931 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8678 (months ) Biowin4 (Primary Survey Model) : 3.4734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3024 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1152 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): 2.77E-009 Pa (2.08E-011 mm Hg) Log Koa (Koawin est ): 18.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+003 Octanol/air (Koa) model: 1.57E+006 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 = 215.9388 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.965E+004 Log Koc: 4.696 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 = 0.672 (BCF = 4.702) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 1.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.913E+014 hours (2.88E+013 days) Half-Life from Model Lake : 7.541E+015 hours (3.142E+014 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 5.77e-007 1.19 1000 Water 13.3 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.147 1.3e+004 0 Persistence Time: 2.47e+003 hr
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