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1-Benzyl-4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperazine
Cc1c(c2cc(c(cc2o1)CN3CCN(CC3)Cc4ccccc4)OC)c5ccccc5
InChI=1S/C28H30N2O2/c1-21-28(23-11-7-4-8-12-23)25-18-26(31-2)24(17-27(25)32-21)20-30-15-13-29(14-16-30)19-22-9-5-3-6-10-22/h3-12,17-18H,13-16,19-20H2,1-2H3
RQIUJKJPQZDZJX-UHFFFAOYSA-N
CSID:1143950, http://www.chemspider.com/Chemical-Structure.1143950.html (accessed 20:56, May 11, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.16 (Adapted Stein & Brown method) Melting Pt (deg C): 240.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-012 (Modified Grain method) Subcooled liquid VP: 7.97E-010 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): 0.1676 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.096087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.239E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -11.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5767 Biowin2 (Non-Linear Model) : 0.2553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6580 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6747 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4233 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7905 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): 1.06E-007 Pa (7.97E-010 mm Hg) Log Koa (Koawin est ): 17.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.2 Octanol/air (Koa) model: 1.7E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 401.3065 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.190 Min 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 : 3.865E+007 Log Koc: 7.587 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 = 3.902 (BCF = 7984) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 3.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.588E+010 hours (1.495E+009 days) Half-Life from Model Lake : 3.914E+011 hours (1.631E+010 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 6.25e-005 0.64 1000 Water 1.23 4.32e+003 1000 Soil 60.8 8.64e+003 1000 Sediment 38 3.89e+004 0 Persistence Time: 1.28e+004 hr
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