Try beta.chemspider
[4-(8-Fluoro-5H-pyrimido[5,4-b]indol-4-yl)-1-piperazinyl](2-furyl)methanone
c1cc(oc1)C(=O)N2CCN(CC2)c3c4c(c5cc(ccc5[nH]4)F)ncn3
InChI=1S/C19H16FN5O2/c20-12-3-4-14-13(10-12)16-17(23-14)18(22-11-21-16)24-5-7-25(8-6-24)19(26)15-2-1-9-27-15/h1-4,9-11,23H,5-8H2
MSLIRPZHHUGMHM-UHFFFAOYSA-N
CSID:1528079, http://www.chemspider.com/Chemical-Structure.1528079.html (accessed 06:58, Jul 8, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.16 (Adapted Stein & Brown method) Melting Pt (deg C): 234.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-012 (Modified Grain method) Subcooled liquid VP: 1.72E-009 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): 8.192 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5809.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.569E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -17.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2315 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6758 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1792 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9547 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): 2.29E-007 Pa (1.72E-009 mm Hg) Log Koa (Koawin est ): 19.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.1 Octanol/air (Koa) model: 7.45E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.7078 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.241 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.596E+004 Log Koc: 4.982 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 = 0.811 (BCF = 6.466) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 7.36E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+016 hours (6.336E+014 days) Half-Life from Model Lake : 1.659E+017 hours (6.912E+015 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 2.77e-010 0.908 1000 Water 24.5 4.32e+003 1000 Soil 75.4 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.9e+003 hr
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