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N-Cyclohexyl-6-isopropyl-1,3,5-triazine-2,4-diamine
CC(C)c1nc(nc(n1)NC2CCCCC2)N
InChI=1S/C12H21N5/c1-8(2)10-15-11(13)17-12(16-10)14-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H3,13,14,15,16,17)
LVFZUQXOXDPVOF-UHFFFAOYSA-N
CSID:179778, http://www.chemspider.com/Chemical-Structure.179778.html (accessed 05:32, Apr 25, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.67 (Adapted Stein & Brown method) Melting Pt (deg C): 151.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-006 (Modified Grain method) Subcooled liquid VP: 4.48E-005 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): 12.02 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.028E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -6.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2322 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0885 (months ) Biowin4 (Primary Survey Model) : 3.1654 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0844 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5989 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): 0.00597 Pa (4.48E-005 mm Hg) Log Koa (Koawin est ): 10.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000502 Octanol/air (Koa) model: 0.0129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0178 Mackay model : 0.0386 Octanol/air (Koa) model: 0.507 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.1200 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 402.5 Log Koc: 2.605 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 = 2.023 (BCF = 105.4) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 4.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.159E+005 hours (8996 days) Half-Life from Model Lake : 2.355E+006 hours (9.814E+004 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.0178 6.91 1000 Water 9.04 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 2.4 1.3e+004 0 Persistence Time: 2.71e+003 hr
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