Try beta.chemspider
8-Fluoro-4-[4-(4-nitrophenyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole
c1cc(ccc1N2CCN(CC2)c3c4c(c5cc(ccc5[nH]4)F)ncn3)[N+](=O)[O-]
InChI=1S/C20H17FN6O2/c21-13-1-6-17-16(11-13)18-19(24-17)20(23-12-22-18)26-9-7-25(8-10-26)14-2-4-15(5-3-14)27(28)29/h1-6,11-12,24H,7-10H2
ORHKGXJUYCNZNI-UHFFFAOYSA-N
CSID:3474977, http://www.chemspider.com/Chemical-Structure.3474977.html (accessed 14:01, May 21, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.29 (Adapted Stein & Brown method) Melting Pt (deg C): 245.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-012 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 0.03403 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.701E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -16.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9648 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2459 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6107 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6505 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7712 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): 5.83E-008 Pa (4.37E-010 mm Hg) Log Koa (Koawin est ): 20.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.5 Octanol/air (Koa) model: 3.24E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.0525 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.500 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 : 1.773E+005 Log Koc: 5.249 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 = 2.457 (BCF = 286.3) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 2.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.978E+014 hours (2.074E+013 days) Half-Life from Model Lake : 5.43E+015 hours (2.263E+014 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 1.3e-008 0.983 1000 Water 3.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.21 3.89e+004 0 Persistence Time: 8.2e+003 hr
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