N-Cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidinyl)-1-propyl-1H-imidazol-5-yl]-2-pyrimidinamine
CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CC5
InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
XCTKFTOEAKJMII-UHFFFAOYSA-N
CSID:394841, http://www.chemspider.com/Chemical-Structure.394841.html (accessed 02:30, Mar 29, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.72 (Adapted Stein & Brown method) Melting Pt (deg C): 282.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-015 (Modified Grain method) Subcooled liquid VP: 3.64E-012 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): 0.01796 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.832E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -10.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2328 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2486 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3517 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7005 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6674 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): 4.85E-010 Pa (3.64E-012 mm Hg) Log Koa (Koawin est ): 17.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.18E+003 Octanol/air (Koa) model: 9.62E+004 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 = 142.8986 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.757E+005 Log Koc: 5.245 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 = 4.441 (BCF = 2.759e+004) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 2.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.314E+009 hours (1.798E+008 days) Half-Life from Model Lake : 4.707E+010 hours (1.961E+009 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.86 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 0.00713 1.8 1000 Water 0.922 4.32e+003 1000 Soil 43 8.64e+003 1000 Sediment 56.1 3.89e+004 0 Persistence Time: 1.06e+004 hr
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