Try beta.chemspider
1-(4-Bromophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
CC1(N=C(N=C(N1c2ccc(cc2)Br)N)N)C
InChI=1S/C11H14BrN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
LLRTYNPSGQWCLZ-UHFFFAOYSA-N
CSID:639757, http://www.chemspider.com/Chemical-Structure.639757.html (accessed 19:25, 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) = 1.21 Log Kow (Exper. database match) = 1.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.48 (Adapted Stein & Brown method) Melting Pt (deg C): 160.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-007 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 1515 log Kow used: 1.09 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13801 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 : 2.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.657E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (exp database) Log Kaw used: -10.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3123 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1966 (months ) Biowin4 (Primary Survey Model) : 3.1135 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0991 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0390 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): 0.00211 Pa (1.58E-005 mm Hg) Log Koa (Koawin est ): 12.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00142 Octanol/air (Koa) model: 0.255 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0489 Mackay model : 0.102 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.3395 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.522 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3544 Log Koc: 3.550 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 = 0.139 (BCF = 1.378) log Kow used: 1.09 (expkow database) Volatilization from Water: Henry LC: 2.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.474E+009 hours (1.448E+008 days) Half-Life from Model Lake : 3.79E+010 hours (1.579E+009 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.21e-006 3.04 1000 Water 42.1 1.44e+003 1000 Soil 57.9 2.88e+003 1000 Sediment 0.0919 1.3e+004 0 Persistence Time: 1.31e+003 hr
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