Try beta.chemspider
[4-(2-Pyrimidinyl)-1-piperazinyl](12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
CC1(C2(CCC1(c3c2nc4ccccc4n3)C(=O)N5CCN(CC5)c6ncccn6)C)C
InChI=1S/C25H28N6O/c1-23(2)24(3)9-10-25(23,20-19(24)28-17-7-4-5-8-18(17)29-20)21(32)30-13-15-31(16-14-30)22-26-11-6-12-27-22/h4-8,11-12H,9-10,13-16H2,1-3H3
LYUWWGJQYQSLNT-UHFFFAOYSA-N
CSID:2239395, http://www.chemspider.com/Chemical-Structure.2239395.html (accessed 08:18, Apr 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.05 (Adapted Stein & Brown method) Melting Pt (deg C): 246.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-012 (Modified Grain method) Subcooled liquid VP: 3.93E-010 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): 2.255 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.901E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -13.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0034 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3068 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6866 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1410 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4361 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): 5.24E-008 Pa (3.93E-010 mm Hg) Log Koa (Koawin est ): 17.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.3 Octanol/air (Koa) model: 4.89E+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 = 72.6354 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.767 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 : 6.132E+004 Log Koc: 4.788 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 = 1.964 (BCF = 92.14) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 3.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.424E+012 hours (1.427E+011 days) Half-Life from Model Lake : 3.735E+013 hours (1.556E+012 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 2.4e-006 3.54 1000 Water 4.91 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.477 3.89e+004 0 Persistence Time: 7.52e+003 hr
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