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2,4-Diamino-6-[(4-methylphenyl)amino]-5-pyrimidinecarbonitrile
Cc1ccc(cc1)Nc2c(c(nc(n2)N)N)C#N
InChI=1S/C12H12N6/c1-7-2-4-8(5-3-7)16-11-9(6-13)10(14)17-12(15)18-11/h2-5H,1H3,(H5,14,15,16,17,18)
VYDICEDMHYVDMB-UHFFFAOYSA-N
CSID:228023, http://www.chemspider.com/Chemical-Structure.228023.html (accessed 00:43, Jul 7, 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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.75 (Adapted Stein & Brown method) Melting Pt (deg C): 187.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-008 (Modified Grain method) Subcooled liquid VP: 5.92E-007 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): 4004 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2061.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.238E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -12.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2936 Biowin2 (Non-Linear Model) : 0.2884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1061 (months ) Biowin4 (Primary Survey Model) : 3.0422 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3297 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7509 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): 7.89E-005 Pa (5.92E-007 mm Hg) Log Koa (Koawin est ): 13.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.038 Octanol/air (Koa) model: 10.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.579 Mackay model : 0.753 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 537.1 Log Koc: 2.730 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 = 0.500 (BCF = 3.162) log Kow used: 0.66 (estimated) Volatilization from Water: Henry LC: 2.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.374E+011 hours (1.406E+010 days) Half-Life from Model Lake : 3.68E+012 hours (1.534E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.66e-008 1.28 1000 Water 46.4 1.44e+003 1000 Soil 53.5 2.88e+003 1000 Sediment 0.0943 1.3e+004 0 Persistence Time: 1.23e+003 hr
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