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6-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
Cc1ccc(cc1)Nc2nc(nc(n2)N)CN3CCc4ccccc4C3
InChI=1S/C20H22N6/c1-14-6-8-17(9-7-14)22-20-24-18(23-19(21)25-20)13-26-11-10-15-4-2-3-5-16(15)12-26/h2-9H,10-13H2,1H3,(H3,21,22,23,24,25)
AQDSFMDNNDYZQZ-UHFFFAOYSA-N
CSID:818715, http://www.chemspider.com/Chemical-Structure.818715.html (accessed 16:40, Jul 8, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.35 (Adapted Stein & Brown method) Melting Pt (deg C): 218.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-010 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 40.9 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.193E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -12.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0287 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5133 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6486 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6421 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2643 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): 1.68E-006 Pa (1.26E-008 mm Hg) Log Koa (Koawin est ): 16.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79 Octanol/air (Koa) model: 4.93E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.3898 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.368 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.815E+005 Log Koc: 5.449 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 = 1.874 (BCF = 74.84) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 7.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.555E+011 hours (6.477E+009 days) Half-Life from Model Lake : 1.696E+012 hours (7.066E+010 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 1.24e-006 0.912 1000 Water 4.34 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.972 3.89e+004 0 Persistence Time: 7.9e+003 hr
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