Try beta.chemspider
6-Isobutoxy-1,3,5-triazine-2,4-diamine
CC(C)COc1nc(nc(n1)N)N
InChI=1S/C7H13N5O/c1-4(2)3-13-7-11-5(8)10-6(9)12-7/h4H,3H2,1-2H3,(H4,8,9,10,11,12)
MAWPKLDFFYFVNF-UHFFFAOYSA-N
CSID:31411, http://www.chemspider.com/Chemical-Structure.31411.html (accessed 01:14, Apr 30, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.26 (Adapted Stein & Brown method) Melting Pt (deg C): 134.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-005 (Modified Grain method) Subcooled liquid VP: 0.000237 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): 934 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1359.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.852E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -7.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3343 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2204 (months ) Biowin4 (Primary Survey Model) : 3.3862 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1633 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0812 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): 0.0316 Pa (0.000237 mm Hg) Log Koa (Koawin est ): 9.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E-005 Octanol/air (Koa) model: 0.000998 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00342 Mackay model : 0.00754 Octanol/air (Koa) model: 0.0739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4806 E-12 cm3/molecule-sec Half-Life = 0.739 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.864 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.05 Log Koc: 1.682 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 = 0.562 (BCF = 3.649) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 6.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+006 hours (4.885E+004 days) Half-Life from Model Lake : 1.279E+007 hours (5.329E+005 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.00473 17.7 1000 Water 22.1 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 0.093 1.3e+004 0 Persistence Time: 1.93e+003 hr
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