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(4-Benzyl-1-piperazinyl){2-[4-(2-methyl-2-propanyl)phenoxy]-3-pyridinyl}methanone
CC(C)(C)c1ccc(cc1)Oc2c(cccn2)C(=O)N3CCN(CC3)Cc4ccccc4
InChI=1S/C27H31N3O2/c1-27(2,3)22-11-13-23(14-12-22)32-25-24(10-7-15-28-25)26(31)30-18-16-29(17-19-30)20-21-8-5-4-6-9-21/h4-15H,16-20H2,1-3H3
WRSBPINNJXXVQS-UHFFFAOYSA-N
CSID:3793327, http://www.chemspider.com/Chemical-Structure.3793327.html (accessed 23:11, Jun 15, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.48 (Adapted Stein & Brown method) Melting Pt (deg C): 237.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-012 (Modified Grain method) Subcooled liquid VP: 1.19E-009 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): 0.8338 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.434 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-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.074E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -14.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4694 Biowin2 (Non-Linear Model) : 0.1260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4785 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0552 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1716 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9749 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): 1.59E-007 Pa (1.19E-009 mm Hg) Log Koa (Koawin est ): 18.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.9 Octanol/air (Koa) model: 3.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.5755 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.221E+006 Log Koc: 6.347 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 = 2.348 (BCF = 222.9) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.69E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.18E+012 hours (2.992E+011 days) Half-Life from Model Lake : 7.833E+013 hours (3.264E+012 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 3.38e-007 1.94 1000 Water 4.09 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.58 3.89e+004 0 Persistence Time: 8.08e+003 hr
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