Try beta.chemspider
9-(4-Benzyl-1-piperazinyl)-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
c1ccc(cc1)CN2CCN(CC2)c3c4c(nc5n3nc(c5)c6ccc(cc6)F)CCCC4
InChI=1S/C27H28FN5/c28-22-12-10-21(11-13-22)25-18-26-29-24-9-5-4-8-23(24)27(33(26)30-25)32-16-14-31(15-17-32)19-20-6-2-1-3-7-20/h1-3,6-7,10-13,18H,4-5,8-9,14-17,19H2
ZXAZUSLYUQJXJG-UHFFFAOYSA-N
CSID:1191680, http://www.chemspider.com/Chemical-Structure.1191680.html (accessed 14:40, Jul 7, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.12 (Adapted Stein & Brown method) Melting Pt (deg C): 249.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-012 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 0.09923 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.855E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -13.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4457 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1792 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5160 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7203 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0207 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): 3.65E-008 Pa (2.74E-010 mm Hg) Log Koa (Koawin est ): 20.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 82.1 Octanol/air (Koa) model: 2.79E+007 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 = 329.1360 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.398 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 : 5.113E+006 Log Koc: 6.709 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 = 4.023 (BCF = 1.054e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 2.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.228E+012 hours (1.762E+011 days) Half-Life from Model Lake : 4.612E+013 hours (1.922E+012 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 1.62e-006 0.78 1000 Water 1.06 4.32e+003 1000 Soil 58.9 8.64e+003 1000 Sediment 40 3.89e+004 0 Persistence Time: 1.34e+004 hr
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