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2-Methyl-4-(1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin-6-yl)aniline
Cc1cc(ccc1N)n2c(c3c(nnc(c3c2C)C)C)C
InChI=1S/C17H20N4/c1-9-8-14(6-7-15(9)18)21-12(4)16-10(2)19-20-11(3)17(16)13(21)5/h6-8H,18H2,1-5H3
KPNYFNONTDYBPQ-UHFFFAOYSA-N
CSID:818442, http://www.chemspider.com/Chemical-Structure.818442.html (accessed 01:59, Jun 1, 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): 489.06 (Adapted Stein & Brown method) Melting Pt (deg C): 207.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-010 (Modified Grain method) Subcooled liquid VP: 5.18E-008 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): 13.82 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.610E-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: -13.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6537 Biowin2 (Non-Linear Model) : 0.5015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0704 (months ) Biowin4 (Primary Survey Model) : 2.9922 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0477 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5869 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): 6.91E-006 Pa (5.18E-008 mm Hg) Log Koa (Koawin est ): 16.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.434 Octanol/air (Koa) model: 2.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.9514 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.110 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.421E+004 Log Koc: 4.153 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 = 2.061 (BCF = 115) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 9.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.883E+011 hours (4.118E+010 days) Half-Life from Model Lake : 1.078E+013 hours (4.492E+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 1.16e-007 0.87 1000 Water 9.04 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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