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9-(1H-Benzimidazol-1-yl)-2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
Cc1c(c2nc3c(c(n2n1)n4cnc5c4cccc5)CCCC3)c6ccccc6
InChI=1S/C24H21N5/c1-16-22(17-9-3-2-4-10-17)23-26-19-12-6-5-11-18(19)24(29(23)27-16)28-15-25-20-13-7-8-14-21(20)28/h2-4,7-10,13-15H,5-6,11-12H2,1H3
ZUAUAUPGHXVWFR-UHFFFAOYSA-N
CSID:1443224, http://www.chemspider.com/Chemical-Structure.1443224.html (accessed 23:24, Jun 15, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.52 (Adapted Stein & Brown method) Melting Pt (deg C): 265.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-014 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 0.002319 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.615E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -14.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8590 Biowin2 (Non-Linear Model) : 0.7596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1581 (months ) Biowin4 (Primary Survey Model) : 3.0996 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3651 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7554 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): 4.36E-009 Pa (3.27E-011 mm Hg) Log Koa (Koawin est ): 20.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 688 Octanol/air (Koa) model: 3.45E+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 = 208.6471 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 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 : 2.173E+005 Log Koc: 5.337 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 = 3.932 (BCF = 8551) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 1.82E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.267E+012 hours (2.611E+011 days) Half-Life from Model Lake : 6.836E+013 hours (2.848E+012 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 2.36e-005 1.23 1000 Water 2.35 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 47.7 1.3e+004 0 Persistence Time: 5.26e+003 hr
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