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6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diaminium
c1cc(c(c(c1)Cl)Cl)c2c([nH]c(=[NH2+])nn2)[NH3+]
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)/p+2
PYZRQGJRPPTADH-UHFFFAOYSA-P
CSID:21234228, http://www.chemspider.com/Chemical-Structure.21234228.html (accessed 00:53, Apr 27, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.44 (Adapted Stein & Brown method) Melting Pt (deg C): 167.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-007 (Modified Grain method) Subcooled liquid VP: 6.86E-006 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): 19.58 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12880 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.010E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -9.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1728 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9441 (months ) Biowin4 (Primary Survey Model) : 3.1381 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0253 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0775 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): 0.000915 Pa (6.86E-006 mm Hg) Log Koa (Koawin est ): 12.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00328 Octanol/air (Koa) model: 2.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.106 Mackay model : 0.208 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.1365 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1820 Log Koc: 3.260 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 = 1.659 (BCF = 45.6) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 3.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.919E+008 hours (1.216E+007 days) Half-Life from Model Lake : 3.184E+009 hours (1.327E+008 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 1.86e-005 2.01 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.302 1.3e+004 0 Persistence Time: 2.7e+003 hr
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