1-[2-({2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl}amino)-4,6-dimethyl-5-pyrimidinyl]ethanone
Cc1c(c(nc(n1)NCCN2CCN(CC2)c3ccccc3OC)C)C(=O)C
InChI=1S/C21H29N5O2/c1-15-20(17(3)27)16(2)24-21(23-15)22-9-10-25-11-13-26(14-12-25)18-7-5-6-8-19(18)28-4/h5-8H,9-14H2,1-4H3,(H,22,23,24)
SASFUNXGPNBZOR-UHFFFAOYSA-N
CSID:114608, http://www.chemspider.com/Chemical-Structure.114608.html (accessed 06:12, Apr 20, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.22 (Adapted Stein & Brown method) Melting Pt (deg C): 213.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-010 (Modified Grain method) Subcooled liquid VP: 2.56E-008 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): 196.1 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 881.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.562E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -13.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1688 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4768 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5279 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1488 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5178 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): 3.41E-006 Pa (2.56E-008 mm Hg) Log Koa (Koawin est ): 16.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.879 Octanol/air (Koa) model: 6.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.3401 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.616 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2621 Log Koc: 3.418 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 = 0.537 (BCF = 3.442) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 4.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.429E+012 hours (1.012E+011 days) Half-Life from Model Lake : 2.65E+013 hours (1.104E+012 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 5.84e-008 0.887 1000 Water 9.5 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 0.131 3.89e+004 0 Persistence Time: 5.47e+003 hr
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