Try beta.chemspider
1-(4-Butoxyphenyl)-3-[4-(diphenylmethyl)-1-piperazinyl]-2,5-pyrrolidinedione
CCCCOc1ccc(cc1)N2C(=O)CC(C2=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C31H35N3O3/c1-2-3-22-37-27-16-14-26(15-17-27)34-29(35)23-28(31(34)36)32-18-20-33(21-19-32)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,28,30H,2-3,18-23H2,1H3
FYVSPGFEVWKOFT-UHFFFAOYSA-N
CSID:2144075, http://www.chemspider.com/Chemical-Structure.2144075.html (accessed 03:39, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.68 (Adapted Stein & Brown method) Melting Pt (deg C): 304.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-016 (Modified Grain method) Subcooled liquid VP: 2.18E-013 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): 0.2028 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22748 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 : 3.38E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.327E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -13.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5966 Biowin2 (Non-Linear Model) : 0.3072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8741 (months ) Biowin4 (Primary Survey Model) : 2.9097 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3777 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8821 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): 2.91E-011 Pa (2.18E-013 mm Hg) Log Koa (Koawin est ): 18.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+005 Octanol/air (Koa) model: 2.63E+005 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 = 261.1470 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.490 Min 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 : 3.072E+006 Log Koc: 6.487 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 = 2.513 (BCF = 325.5) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 3.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.864E+012 hours (1.61E+011 days) Half-Life from Model Lake : 4.215E+013 hours (1.756E+012 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.00936 0.983 1000 Water 9.9 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 4.48 1.3e+004 0 Persistence Time: 2.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight