Try beta.chemspider
4-Methyl-2,6-di(1-piperidinyl)-5-pyrimidinecarbaldehyde
Cc1c(c(nc(n1)N2CCCCC2)N3CCCCC3)C=O
InChI=1S/C16H24N4O/c1-13-14(12-21)15(19-8-4-2-5-9-19)18-16(17-13)20-10-6-3-7-11-20/h12H,2-11H2,1H3
HYYRVOSDRRXGEE-UHFFFAOYSA-N
CSID:712523, http://www.chemspider.com/Chemical-Structure.712523.html (accessed 18:59, Jul 6, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.20 (Adapted Stein & Brown method) Melting Pt (deg C): 170.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-007 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 4.191 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 615.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -6.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5390 Biowin2 (Non-Linear Model) : 0.9025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9997 (months ) Biowin4 (Primary Survey Model) : 2.9838 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3346 Biowin6 (MITI Non-Linear Model): 0.1127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7630 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): 0.000625 Pa (4.69E-006 mm Hg) Log Koa (Koawin est ): 10.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0048 Octanol/air (Koa) model: 0.0108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.148 Mackay model : 0.277 Octanol/air (Koa) model: 0.464 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.2284 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.711 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 454 Log Koc: 2.657 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 = 2.486 (BCF = 306.5) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 7.66E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.298E+005 hours (5409 days) Half-Life from Model Lake : 1.416E+006 hours (5.901E+004 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0164 0.957 1000 Water 11.3 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 4.74 1.3e+004 0 Persistence Time: 2.03e+003 hr
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