1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(2-pyrimidinyl)-1-piperazinyl]-2,5-pyrrolidinedione
COc1ccc(cc1OC)CCN2C(=O)CC(C2=O)N3CCN(CC3)c4ncccn4
InChI=1S/C22H27N5O4/c1-30-18-5-4-16(14-19(18)31-2)6-9-27-20(28)15-17(21(27)29)25-10-12-26(13-11-25)22-23-7-3-8-24-22/h3-5,7-8,14,17H,6,9-13,15H2,1-2H3
KTDBZKCJNMZVEU-UHFFFAOYSA-N
CSID:2369907, http://www.chemspider.com/Chemical-Structure.2369907.html (accessed 08:50, Mar 28, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.84 (Adapted Stein & Brown method) Melting Pt (deg C): 273.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-014 (Modified Grain method) Subcooled liquid VP: 1.22E-011 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): 179.3 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2396 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 : 2.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.026E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -13.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4530 Biowin2 (Non-Linear Model) : 0.0828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5582 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7436 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1780 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3457 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): 1.63E-009 Pa (1.22E-011 mm Hg) Log Koa (Koawin est ): 15.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+003 Octanol/air (Koa) model: 405 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 = 230.2858 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 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 : 1807 Log Koc: 3.257 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 = 0.268 (BCF = 1.854) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 2.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.473E+012 hours (1.864E+011 days) Half-Life from Model Lake : 4.88E+013 hours (2.033E+012 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000279 1.11 1000 Water 42.9 4.32e+003 1000 Soil 57 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.84e+003 hr
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