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6-Chloro-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
COc1ccc(cc1)Nc2nc(nc(n2)Cl)N
InChI=1S/C10H10ClN5O/c1-17-7-4-2-6(3-5-7)13-10-15-8(11)14-9(12)16-10/h2-5H,1H3,(H3,12,13,14,15,16)
KYUQGQRVVRGORQ-UHFFFAOYSA-N
CSID:2606045, http://www.chemspider.com/Chemical-Structure.2606045.html (accessed 02:38, Jul 6, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.58 (Adapted Stein & Brown method) Melting Pt (deg C): 162.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-007 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 134.2 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.465 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 : 1.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.125E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -9.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1192 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8625 (months ) Biowin4 (Primary Survey Model) : 3.1221 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0005 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4834 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): 0.00159 Pa (1.19E-005 mm Hg) Log Koa (Koawin est ): 11.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00189 Octanol/air (Koa) model: 0.194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0639 Mackay model : 0.131 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.7181 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.005 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 623.6 Log Koc: 2.795 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 = 0.997 (BCF = 9.928) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.2E+007 hours (3E+006 days) Half-Life from Model Lake : 7.855E+008 hours (3.273E+007 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 7.75e-005 2.01 1000 Water 13.4 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 0.145 1.3e+004 0 Persistence Time: 2.46e+003 hr
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