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N-[1-(4-Chlorophenyl)ethyl]-3-(2-furyl)-4-phenyl-1-butanamine
CC(c1ccc(cc1)Cl)NCCC(Cc2ccccc2)c3ccco3
InChI=1S/C22H24ClNO/c1-17(19-9-11-21(23)12-10-19)24-14-13-20(22-8-5-15-25-22)16-18-6-3-2-4-7-18/h2-12,15,17,20,24H,13-14,16H2,1H3
WMXGLVQQFHUUQE-UHFFFAOYSA-N
CSID:2201147, http://www.chemspider.com/Chemical-Structure.2201147.html (accessed 15:54, May 20, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.67 (Adapted Stein & Brown method) Melting Pt (deg C): 162.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-008 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 0.09646 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.728E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -6.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7879 Biowin2 (Non-Linear Model) : 0.5078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1073 (months ) Biowin4 (Primary Survey Model) : 3.0829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1786 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5135 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): 0.000197 Pa (1.48E-006 mm Hg) Log Koa (Koawin est ): 12.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0152 Octanol/air (Koa) model: 1.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.354 Mackay model : 0.549 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.9707 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.46E+006 Log Koc: 6.873 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 = 4.522 (BCF = 3.33e+004) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 2.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.48E+004 hours (2283 days) Half-Life from Model Lake : 5.98E+005 hours (2.492E+004 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 0.0112 1.28 1000 Water 1.65 1.44e+003 1000 Soil 33.2 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 4.68e+003 hr
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