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N-Benzyl-N-{[5-(4-chlorophenyl)-2-furyl]methyl}ethanamine
CCN(Cc1ccccc1)Cc2ccc(o2)c3ccc(cc3)Cl
InChI=1S/C20H20ClNO/c1-2-22(14-16-6-4-3-5-7-16)15-19-12-13-20(23-19)17-8-10-18(21)11-9-17/h3-13H,2,14-15H2,1H3
AWUKMELMMYRBMQ-UHFFFAOYSA-N
CSID:2121731, http://www.chemspider.com/Chemical-Structure.2121731.html (accessed 21:07, May 9, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.12 (Adapted Stein & Brown method) Melting Pt (deg C): 160.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-008 (Modified Grain method) Subcooled liquid VP: 2.02E-006 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): 1.14 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.103E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -6.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3328 Biowin2 (Non-Linear Model) : 0.0170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0397 (months ) Biowin4 (Primary Survey Model) : 2.9292 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3071 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5408 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): 0.000269 Pa (2.02E-006 mm Hg) Log Koa (Koawin est ): 11.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0111 Octanol/air (Koa) model: 0.176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.287 Mackay model : 0.471 Octanol/air (Koa) model: 0.934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.4112 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.691E+006 Log Koc: 6.228 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 = 3.707 (BCF = 5094) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 1.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.904E+004 hours (2460 days) Half-Life from Model Lake : 6.443E+005 hours (2.684E+004 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.0171 1.59 1000 Water 3.95 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 50.5 1.3e+004 0 Persistence Time: 3.55e+003 hr
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