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N-(4-Butylphenyl)-N'-(3,4-dimethylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine
CCCCc1ccc(cc1)Nc2nc(nc(n2)N3CCOCC3)Nc4ccc(c(c4)C)C
InChI=1S/C25H32N6O/c1-4-5-6-20-8-11-21(12-9-20)26-23-28-24(27-22-10-7-18(2)19(3)17-22)30-25(29-23)31-13-15-32-16-14-31/h7-12,17H,4-6,13-16H2,1-3H3,(H2,26,27,28,29,30)
PHDQDDVIFPNHDJ-UHFFFAOYSA-N
CSID:18442801, http://www.chemspider.com/Chemical-Structure.18442801.html (accessed 01:21, 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) = 7.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.35 (Adapted Stein & Brown method) Melting Pt (deg C): 244.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-012 (Modified Grain method) Subcooled liquid VP: 5.2E-010 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): 0.0003634 log Kow used: 7.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00062619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.446E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.87 (KowWin est) Log Kaw used: -11.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1965 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5378 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7151 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5938 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4886 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): 6.93E-008 Pa (5.2E-010 mm Hg) Log Koa (Koawin est ): 19.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.3 Octanol/air (Koa) model: 7.98E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.9690 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.606 Min 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 : 7.537E+005 Log Koc: 5.877 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 = 3.296 (BCF = 1975) log Kow used: 7.87 (estimated) Volatilization from Water: Henry LC: 5.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.182E+010 hours (9.093E+008 days) Half-Life from Model Lake : 2.381E+011 hours (9.919E+009 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.000137 0.92 1000 Water 0.601 4.32e+003 1000 Soil 52.3 8.64e+003 1000 Sediment 47.1 3.89e+004 0 Persistence Time: 1.48e+004 hr
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