Try beta.chemspider
N~2~,N~4~-Bis(4-chlorophenyl)-1,3,5-triazine-2,4,6-triamine
c1cc(ccc1Nc2nc(nc(n2)Nc3ccc(cc3)Cl)N)Cl
InChI=1S/C15H12Cl2N6/c16-9-1-5-11(6-2-9)19-14-21-13(18)22-15(23-14)20-12-7-3-10(17)4-8-12/h1-8H,(H4,18,19,20,21,22,23)
KJEMWVMILYUZTP-UHFFFAOYSA-N
CSID:32289, http://www.chemspider.com/Chemical-Structure.32289.html (accessed 22:08, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.46 (Adapted Stein & Brown method) Melting Pt (deg C): 210.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-010 (Modified Grain method) Subcooled liquid VP: 3.79E-008 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): 0.178 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035754 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 : 3.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.055E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -11.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4743 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3680 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6335 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5990 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6436 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): 5.05E-006 Pa (3.79E-008 mm Hg) Log Koa (Koawin est ): 17.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.594 Octanol/air (Koa) model: 4.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.2391 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.488 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.683E+004 Log Koc: 4.986 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 = 3.090 (BCF = 1231) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 3.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.452E+010 hours (1.439E+009 days) Half-Life from Model Lake : 3.766E+011 hours (1.569E+010 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 1.37e-006 2.98 1000 Water 2.28 4.32e+003 1000 Soil 74.9 8.64e+003 1000 Sediment 22.8 3.89e+004 0 Persistence Time: 1.05e+004 hr
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