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4-(2-Chlorophenyl)-5H-pyridazino[4,3-b]indol-3-amine
c1ccc2c(c1)c3c([nH]2)c(c(nn3)N)c4ccccc4Cl
InChI=1S/C16H11ClN4/c17-11-7-3-1-5-9(11)13-15-14(20-21-16(13)18)10-6-2-4-8-12(10)19-15/h1-8,19H,(H2,18,21)
FXKYVIMVUQWALT-UHFFFAOYSA-N
CSID:4925037, http://www.chemspider.com/Chemical-Structure.4925037.html (accessed 08:39, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.96 (Adapted Stein & Brown method) Melting Pt (deg C): 225.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-011 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 0.8846 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.780E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -12.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0427 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0713 (months ) Biowin4 (Primary Survey Model) : 3.0404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4082 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8853 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): 7.56E-007 Pa (5.67E-009 mm Hg) Log Koa (Koawin est ): 16.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97 Octanol/air (Koa) model: 5.96E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.156E+004 Log Koc: 4.334 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 = 2.062 (BCF = 115.3) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 3.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.564E+011 hours (1.068E+010 days) Half-Life from Model Lake : 2.797E+012 hours (1.166E+011 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 4.38e-006 1.28 1000 Water 9.05 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.977 1.3e+004 0 Persistence Time: 2.85e+003 hr
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