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11,11a-Di(2-pyrazinyl)-11aH-indeno[1,2-c]isoquinolin-5-amine
c1ccc2=C3C(c4ccccc4C(=N3)N)(C(=c2c1)c5cnccn5)c6cnccn6
InChI=1S/C24H16N6/c25-23-17-7-3-4-8-18(17)24(20-14-27-10-12-29-20)21(19-13-26-9-11-28-19)15-5-1-2-6-16(15)22(24)30-23/h1-14H,(H2,25,30)
UVORGJMDLQUUDW-UHFFFAOYSA-N
CSID:331829, http://www.chemspider.com/Chemical-Structure.331829.html (accessed 21:53, Apr 25, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.68 (Adapted Stein & Brown method) Melting Pt (deg C): 237.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-012 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 1.48 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.044E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -15.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3787 Biowin2 (Non-Linear Model) : 0.0143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1287 (months ) Biowin4 (Primary Survey Model) : 3.1339 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2689 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7465 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): 1.56E-007 Pa (1.17E-009 mm Hg) Log Koa (Koawin est ): 19.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.2 Octanol/air (Koa) model: 2.49E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.0928 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.530001 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.612 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.361E+005 Log Koc: 5.922 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 = 2.354 (BCF = 225.9) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 2.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.128E+013 hours (2.137E+012 days) Half-Life from Model Lake : 5.595E+014 hours (2.331E+013 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 1.26e-007 0.761 1000 Water 8.53 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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