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6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydro-7-quinolinyl]-N~4~-(2-phenylethyl)-2,4-pyrimidinediamine
n3c(c(c1ccc2c(c1)N(CCC2)CCCOC)c(nc3N)NCCc4ccccc4)CC
InChI=1S/C27H35N5O/c1-3-23-25(26(31-27(28)30-23)29-15-14-20-9-5-4-6-10-20)22-13-12-21-11-7-16-32(24(21)19-22)17-8-18-33-2/h4-6,9-10,12-13,19H,3,7-8,11,14-18H2,1-2H3,(H3,28,29,30,31)
DGNIHJBLLNEWQZ-UHFFFAOYSA-N
CSID:5290512, http://www.chemspider.com/Chemical-Structure.5290512.html (accessed 01:19, Jul 5, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.67 (Adapted Stein & Brown method) Melting Pt (deg C): 261.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-013 (Modified Grain method) Subcooled liquid VP: 5.91E-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): 0.01662 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.003345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.468E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -12.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1926 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4785 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4896 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8757 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2575 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): 7.88E-009 Pa (5.91E-011 mm Hg) Log Koa (Koawin est ): 18.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 381 Octanol/air (Koa) model: 5.6E+005 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 = 248.7223 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 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 : 7.129E+005 Log Koc: 5.853 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 = 3.790 (BCF = 6172) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 7.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.705E+011 hours (7.103E+009 days) Half-Life from Model Lake : 1.86E+012 hours (7.749E+010 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.000207 1.03 1000 Water 1.43 4.32e+003 1000 Soil 63.1 8.64e+003 1000 Sediment 35.4 3.89e+004 0 Persistence Time: 1.22e+004 hr
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