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N-[1-(4-Chlorophenyl)ethyl]-3-(4-methoxyphenyl)-4-methyl-1-pentanamine
CC(C)C(CCNC(C)c1ccc(cc1)Cl)c2ccc(cc2)OC
InChI=1S/C21H28ClNO/c1-15(2)21(18-7-11-20(24-4)12-8-18)13-14-23-16(3)17-5-9-19(22)10-6-17/h5-12,15-16,21,23H,13-14H2,1-4H3
CAHWGTXKPSGYFT-UHFFFAOYSA-N
CSID:2964620, http://www.chemspider.com/Chemical-Structure.2964620.html (accessed 04:34, Jun 1, 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) = 6.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.54 (Adapted Stein & Brown method) Melting Pt (deg C): 146.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-007 (Modified Grain method) Subcooled liquid VP: 5.76E-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): 0.1281 log Kow used: 6.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.208E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.69 (KowWin est) Log Kaw used: -5.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7409 Biowin2 (Non-Linear Model) : 0.5041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1196 (months ) Biowin4 (Primary Survey Model) : 3.2352 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0138 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4548 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): 0.000768 Pa (5.76E-006 mm Hg) Log Koa (Koawin est ): 12.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00391 Octanol/air (Koa) model: 1.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.238 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.3197 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.088E+005 Log Koc: 5.850 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 = 4.455 (BCF = 2.849e+004) log Kow used: 6.69 (estimated) Volatilization from Water: Henry LC: 2.6E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.188E+004 hours (1745 days) Half-Life from Model Lake : 4.571E+005 hours (1.904E+004 days) Removal In Wastewater Treatment: Total removal: 93.65 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.87 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 0.016 2.02 1000 Water 1.69 1.44e+003 1000 Soil 34.5 2.88e+003 1000 Sediment 63.8 1.3e+004 0 Persistence Time: 4.73e+003 hr
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