Try beta.chemspider
1-({4-[2-(2,4-Difluorophenyl)-8-methylimidazo[1,2-a]pyrazin-3-yl]-2-pyrimidinyl}amino)-2-methyl-2-propanol
Cc1c2nc(c(n2ccn1)c3ccnc(n3)NCC(C)(C)O)c4ccc(cc4F)F
InChI=1S/C21H20F2N6O/c1-12-19-28-17(14-5-4-13(22)10-15(14)23)18(29(19)9-8-24-12)16-6-7-25-20(27-16)26-11-21(2,3)30/h4-10,30H,11H2,1-3H3,(H,25,26,27)
WIRUYYYAAJOIKO-UHFFFAOYSA-N
CSID:13178835, http://www.chemspider.com/Chemical-Structure.13178835.html (accessed 02:34, Jun 4, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.05 (Adapted Stein & Brown method) Melting Pt (deg C): 257.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-016 (Modified Grain method) Subcooled liquid VP: 1.82E-013 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): 2.492 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.127E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -15.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4308 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0564 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9522 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4150 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9489 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): 2.43E-011 Pa (1.82E-013 mm Hg) Log Koa (Koawin est ): 18.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+005 Octanol/air (Koa) model: 1.96E+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 = 89.7169 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.431 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 : 745 Log Koc: 2.872 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 = 2.027 (BCF = 106.5) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.119E+014 hours (4.662E+012 days) Half-Life from Model Lake : 1.221E+015 hours (5.086E+013 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.000162 2.86 1000 Water 4.73 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.576 3.89e+004 0 Persistence Time: 7.6e+003 hr
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