Try beta.chemspider
N-(2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide
c1ccc(cc1)C2(C(=O)N(C(=O)N2)NC(=O)CN3CCN(CC3)c4ncccn4)c5ccccc5
InChI=1S/C25H25N7O3/c33-21(18-30-14-16-31(17-15-30)23-26-12-7-13-27-23)29-32-22(34)25(28-24(32)35,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13H,14-18H2,(H,28,35)(H,29,33)
SLWWMIMIBPWNFZ-UHFFFAOYSA-N
CSID:10980164, http://www.chemspider.com/Chemical-Structure.10980164.html (accessed 22:38, Apr 25, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 775.71 (Adapted Stein & Brown method) Melting Pt (deg C): 341.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-019 (Modified Grain method) Subcooled liquid VP: 1.5E-015 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): 100.8 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 416.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.327E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -19.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1848 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4795 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4478 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9305 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9061 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): 2E-013 Pa (1.5E-015 mm Hg) Log Koa (Koawin est ): 20.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+007 Octanol/air (Koa) model: 5.45E+007 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 = 148.6296 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 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 : 4.686E+004 Log Koc: 4.671 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 = 0.232 (BCF = 1.705) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.102E+017 hours (2.959E+016 days) Half-Life from Model Lake : 7.748E+018 hours (3.228E+017 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.39e-005 1.73 1000 Water 43.8 4.32e+003 1000 Soil 56.1 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.81e+003 hr
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