Try beta.chemspider
[4-(2-Furoyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanone
CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccco3
InChI=1S/C20H24N2O3/c1-20(2,3)16-8-6-15(7-9-16)18(23)21-10-12-22(13-11-21)19(24)17-5-4-14-25-17/h4-9,14H,10-13H2,1-3H3
IAZGVZRFXFPMLL-UHFFFAOYSA-N
CSID:2254181, http://www.chemspider.com/Chemical-Structure.2254181.html (accessed 22:31, Apr 23, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.79 (Adapted Stein & Brown method) Melting Pt (deg C): 199.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-007 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): 129.5 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.572E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -9.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8218 Biowin2 (Non-Linear Model) : 0.8622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1263 (months ) Biowin4 (Primary Survey Model) : 3.6140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1579 Biowin6 (MITI Non-Linear Model): 0.0361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0207 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 11.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 0.174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.1779 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.423 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.077E+004 Log Koc: 4.032 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 = 0.867 (BCF = 7.355) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 3.7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.92E+008 hours (1.217E+007 days) Half-Life from Model Lake : 3.185E+009 hours (1.327E+008 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.000257 2.85 1000 Water 22.5 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 0.0923 1.3e+004 0 Persistence Time: 1.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight