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N,N'-Bis(4-methylphenyl)-6-(1-piperazinyl)-1,3,5-triazine-2,4-diamine
n1c(nc(nc1N2CCNCC2)Nc3ccc(cc3)C)Nc4ccc(cc4)C
InChI=1S/C21H25N7/c1-15-3-7-17(8-4-15)23-19-25-20(24-18-9-5-16(2)6-10-18)27-21(26-19)28-13-11-22-12-14-28/h3-10,22H,11-14H2,1-2H3,(H2,23,24,25,26,27)
NFDICWKMUBZCLI-UHFFFAOYSA-N
CSID:5669982, http://www.chemspider.com/Chemical-Structure.5669982.html (accessed 13:43, May 21, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.52 (Adapted Stein & Brown method) Melting Pt (deg C): 229.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-011 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 0.7125 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.415E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -13.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1687 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4736 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6500 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4274 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6824 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): 4.31E-007 Pa (3.23E-009 mm Hg) Log Koa (Koawin est ): 19.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97 Octanol/air (Koa) model: 5.86E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.0081 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.166 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.194E+005 Log Koc: 5.857 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 = 3.301 (BCF = 2000) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 4.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.721E+012 hours (1.134E+011 days) Half-Life from Model Lake : 2.968E+013 hours (1.237E+012 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 2.06e-007 0.839 1000 Water 1.77 4.32e+003 1000 Soil 68.3 8.64e+003 1000 Sediment 30 3.89e+004 0 Persistence Time: 1.15e+004 hr
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