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1,3-Dibenzyl-2-(6-methyl-2-pyridinyl)hexahydropyrimidine
Cc1cccc(n1)C2N(CCCN2Cc3ccccc3)Cc4ccccc4
InChI=1S/C24H27N3/c1-20-10-8-15-23(25-20)24-26(18-21-11-4-2-5-12-21)16-9-17-27(24)19-22-13-6-3-7-14-22/h2-8,10-15,24H,9,16-19H2,1H3
YQHOZXBESYOBGF-UHFFFAOYSA-N
CSID:1056664, http://www.chemspider.com/Chemical-Structure.1056664.html (accessed 23:40, Jun 15, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.75 (Adapted Stein & Brown method) Melting Pt (deg C): 200.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 408.6 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 163.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -9.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3231 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6545 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6785 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4683 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1902 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 14.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 25.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 352.0619 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.874 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.835E+006 Log Koc: 6.946 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 = 2.405 (BCF = 253.9) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.341E+008 hours (1.809E+007 days) Half-Life from Model Lake : 4.736E+009 hours (1.973E+008 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 4.41e-005 0.729 1000 Water 4.03 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.87 3.89e+004 0 Persistence Time: 8.1e+003 hr
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