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2-(4,6-Dimethyl-2-pyrimidinyl)-1-(2-ethylphenyl)guanidine
CCc1ccccc1NC(=Nc2nc(cc(n2)C)C)N
InChI=1S/C15H19N5/c1-4-12-7-5-6-8-13(12)19-14(16)20-15-17-10(2)9-11(3)18-15/h5-9H,4H2,1-3H3,(H3,16,17,18,19,20)
MNXHLAITEKXHPP-UHFFFAOYSA-N
CSID:2161129, http://www.chemspider.com/Chemical-Structure.2161129.html (accessed 23:46, May 9, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.62 (Adapted Stein & Brown method) Melting Pt (deg C): 166.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-007 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 676.7 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.116E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -12.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5496 Biowin2 (Non-Linear Model) : 0.2706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2444 (months ) Biowin4 (Primary Survey Model) : 3.1452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1781 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8638 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): 0.000809 Pa (6.07E-006 mm Hg) Log Koa (Koawin est ): 15.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00371 Octanol/air (Koa) model: 632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.229 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.3309 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5330 Log Koc: 3.727 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 = 1.503 (BCF = 31.82) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 6.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.397E+011 hours (5.819E+009 days) Half-Life from Model Lake : 1.524E+012 hours (6.348E+010 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 4.2e-008 3.41 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.208 1.3e+004 0 Persistence Time: 2.61e+003 hr
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