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1-(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)-3-phenylguanidine
c1ccc(cc1)c2cc(=O)nc([nH]2)NC(=N)Nc3ccccc3
InChI=1S/C17H15N5O/c18-16(19-13-9-5-2-6-10-13)22-17-20-14(11-15(23)21-17)12-7-3-1-4-8-12/h1-11H,(H4,18,19,20,21,22,23)
QTRZDRHAVHIINW-UHFFFAOYSA-N
CSID:1299370, http://www.chemspider.com/Chemical-Structure.1299370.html (accessed 20:33, Apr 26, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.54 (Adapted Stein & Brown method) Melting Pt (deg C): 247.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 3.39E-010 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): 774.4 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8902.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.744E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -18.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6246 Biowin2 (Non-Linear Model) : 0.5900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4335 (weeks-months) Biowin4 (Primary Survey Model) : 3.3086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2656 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0332 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): 4.52E-008 Pa (3.39E-010 mm Hg) Log Koa (Koawin est ): 19.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.4 Octanol/air (Koa) model: 1.38E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.7401 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.875 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.026E+005 Log Koc: 5.307 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 = 0.354 (BCF = 2.259) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 1.02E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003E+017 hours (4.179E+015 days) Half-Life from Model Lake : 1.094E+018 hours (4.559E+016 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.31e-010 1.54 1000 Water 35.3 900 1000 Soil 64.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.14e+003 hr
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