Try beta.chemspider
4-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}-1-(4-propoxyphenyl)-2-pyrrolidinone
CCCOc1ccc(cc1)N2CC(CC2=O)C(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C31H35N3O3/c1-2-21-37-28-15-13-27(14-16-28)34-23-26(22-29(34)35)31(36)33-19-17-32(18-20-33)30(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,26,30H,2,17-23H2,1H3
MAXIHFUUGPZMDS-UHFFFAOYSA-N
CSID:2544783, http://www.chemspider.com/Chemical-Structure.2544783.html (accessed 03:31, Jul 4, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.10 (Adapted Stein & Brown method) Melting Pt (deg C): 288.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-015 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.3433 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.624E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -15.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1138 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7221 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3395 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0693 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7713 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): 2.15E-010 Pa (1.61E-012 mm Hg) Log Koa (Koawin est ): 19.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+004 Octanol/air (Koa) model: 2.82E+006 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 = 176.5491 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.727 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 : 3.009E+006 Log Koc: 6.478 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 = 2.306 (BCF = 202.5) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 1.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.728E+013 hours (3.22E+012 days) Half-Life from Model Lake : 8.431E+014 hours (3.513E+013 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 3.34e-005 1.45 1000 Water 4.16 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.37 3.89e+004 0 Persistence Time: 8.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight