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N-(4-Methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-4-phenyl-1-piperazinecarboximidamide
Cc1cc(=O)[nH]c(n1)NC(=N)N2CCN(CC2)c3ccccc3
InChI=1S/C16H20N6O/c1-12-11-14(23)19-16(18-12)20-15(17)22-9-7-21(8-10-22)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H3,17,18,19,20,23)
DEFLIHCUMWZUPJ-UHFFFAOYSA-N
CSID:12211465, http://www.chemspider.com/Chemical-Structure.12211465.html (accessed 10:32, May 13, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.58 (Adapted Stein & Brown method) Melting Pt (deg C): 257.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-013 (Modified Grain method) Subcooled liquid VP: 9.62E-011 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): 2490 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.622E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -19.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7318 Biowin2 (Non-Linear Model) : 0.6986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2219 (months ) Biowin4 (Primary Survey Model) : 3.3194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0488 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6988 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): 1.28E-008 Pa (9.62E-011 mm Hg) Log Koa (Koawin est ): 19.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 234 Octanol/air (Koa) model: 1.52E+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 = 342.1759 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.506 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 8938 Log Koc: 3.951 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: 0.73 (estimated) Volatilization from Water: Henry LC: 2.12E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.881E+017 hours (2.034E+016 days) Half-Life from Model Lake : 5.325E+018 hours (2.219E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.8e-010 0.728 1000 Water 45.9 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 0.094 1.3e+004 0 Persistence Time: 1.24e+003 hr
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