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6-Butyl-N,N'-bis(cyclohexylmethyl)-1,3,5-triazine-2,4-diamine
CCCCc1nc(nc(n1)NCC2CCCCC2)NCC3CCCCC3
InChI=1S/C21H37N5/c1-2-3-14-19-24-20(22-15-17-10-6-4-7-11-17)26-21(25-19)23-16-18-12-8-5-9-13-18/h17-18H,2-16H2,1H3,(H2,22,23,24,25,26)
MKJNCQFXSVSEPG-UHFFFAOYSA-N
CSID:17335268, http://www.chemspider.com/Chemical-Structure.17335268.html (accessed 12:53, Jun 3, 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) = 8.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.38 (Adapted Stein & Brown method) Melting Pt (deg C): 196.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-009 (Modified Grain method) Subcooled liquid VP: 2.03E-007 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): 0.0004295 log Kow used: 8.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.514E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.32 (KowWin est) Log Kaw used: -5.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2815 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1123 (months ) Biowin4 (Primary Survey Model) : 3.2552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1916 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3342 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): 2.71E-005 Pa (2.03E-007 mm Hg) Log Koa (Koawin est ): 14.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.111 Octanol/air (Koa) model: 32.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.8 Mackay model : 0.899 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.0872 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.726 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.659E+005 Log Koc: 5.668 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 = 2.688 (BCF = 487.7) log Kow used: 8.32 (estimated) Volatilization from Water: Henry LC: 3.88E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.862E+004 hours (1192 days) Half-Life from Model Lake : 3.123E+005 hours (1.301E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0387 5.45 1000 Water 1.34 1.44e+003 1000 Soil 32.8 2.88e+003 1000 Sediment 65.8 1.3e+004 0 Persistence Time: 4.99e+003 hr
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