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1-(3-Methylphenyl)-3-[4-(2-pyrimidinyl)-1-piperazinyl]-2,5-pyrrolidinedione
Cc1cccc(c1)N2C(=O)CC(C2=O)N3CCN(CC3)c4ncccn4
InChI=1S/C19H21N5O2/c1-14-4-2-5-15(12-14)24-17(25)13-16(18(24)26)22-8-10-23(11-9-22)19-20-6-3-7-21-19/h2-7,12,16H,8-11,13H2,1H3
VRYAQJRLWXWOEY-UHFFFAOYSA-N
CSID:2350418, http://www.chemspider.com/Chemical-Structure.2350418.html (accessed 11:37, Apr 26, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.93 (Adapted Stein & Brown method) Melting Pt (deg C): 245.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-012 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 1366 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1034.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.754E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -10.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2244 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8381 (months ) Biowin4 (Primary Survey Model) : 2.6962 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2929 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9140 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): 5.6E-008 Pa (4.2E-010 mm Hg) Log Koa (Koawin est ): 10.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.6 Octanol/air (Koa) model: 0.0186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.598 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.0971 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.661 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 : 2260 Log Koc: 3.354 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 = 0.500 (BCF = 3.162) log Kow used: 0.76 (estimated) Volatilization from Water: Henry LC: 1.86E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.901E+008 hours (2.459E+007 days) Half-Life from Model Lake : 6.437E+009 hours (2.682E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0368 1.32 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 961 hr
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