Try beta.chemspider
N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]quinolin-5-amine
c1ccc(c(c1)N2CCN(CC2)c3c(c(ncn3)Nc4cccc5c4cccn5)[N+](=O)[O-])F
InChI=1S/C23H20FN7O2/c24-17-6-1-2-9-20(17)29-11-13-30(14-12-29)23-21(31(32)33)22(26-15-27-23)28-19-8-3-7-18-16(19)5-4-10-25-18/h1-10,15H,11-14H2,(H,26,27,28)
XKHSDYKNVFXTFF-UHFFFAOYSA-N
CSID:12064821, http://www.chemspider.com/Chemical-Structure.12064821.html (accessed 19:16, May 2, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.78 (Adapted Stein & Brown method) Melting Pt (deg C): 258.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-013 (Modified Grain method) Subcooled liquid VP: 7.94E-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): 5.025 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.589E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -16.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2238 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9937 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4257 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9414 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3353 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): 1.06E-008 Pa (7.94E-011 mm Hg) Log Koa (Koawin est ): 19.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 283 Octanol/air (Koa) model: 2.95E+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 = 292.2576 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.350 Min 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 : 2.094E+006 Log Koc: 6.321 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 = 1.555 (BCF = 35.87) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 1.73E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.143E+014 hours (2.976E+013 days) Half-Life from Model Lake : 7.792E+015 hours (3.247E+014 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 7.44e-008 0.878 1000 Water 7.33 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 0.173 3.89e+004 0 Persistence Time: 6.27e+003 hr
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