Try beta.chemspider
- 2 of 2 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-propanyl L-alaninate
Cc1cc2c([nH]1)ccc(c2F)Oc3c4c(c(cn4ncn3)OC[C@@H](C)OC(=O)[C@H](C)N)C
InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
LTEJRLHKIYCEOX-OCCSQVGLSA-N
CSID:9330033, http://www.chemspider.com/Chemical-Structure.9330033.html (accessed 04:52, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.07 (Adapted Stein & Brown method) Melting Pt (deg C): 248.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-012 (Modified Grain method) Subcooled liquid VP: 3.09E-010 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): 8.377 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.113E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -16.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4286 Biowin2 (Non-Linear Model) : 0.0497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7154 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2565 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1443 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): 4.12E-008 Pa (3.09E-010 mm Hg) Log Koa (Koawin est ): 19.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 72.8 Octanol/air (Koa) model: 7.87E+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 = 238.0253 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 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 : 1.017E+006 Log Koc: 6.007 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec Kb Half-Life at pH 8: 244.164 days Kb Half-Life at pH 7: 6.685 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.285 (BCF = 19.29) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 2.9E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.242E+015 hours (1.767E+014 days) Half-Life from Model Lake : 4.628E+016 hours (1.928E+015 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 3.77e-009 1.08 1000 Water 11 4.32e+003 1000 Soil 88.8 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 5.01e+003 hr
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