N-[1-(3,4-Dimethoxyphenyl)ethyl]-3,3-diphenyl-1-propanamine
CC(c1ccc(c(c1)OC)OC)NCCC(c2ccccc2)c3ccccc3
InChI=1S/C25H29NO2/c1-19(22-14-15-24(27-2)25(18-22)28-3)26-17-16-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,18-19,23,26H,16-17H2,1-3H3
UWKOIXGMEPYUTC-UHFFFAOYSA-N
CSID:169655, http://www.chemspider.com/Chemical-Structure.169655.html (accessed 12:09, Mar 28, 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) = 5.41 Log Kow (Exper. database match) = 5.80 Exper. Ref: Takacs-Novak,K (1995) (in press) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.83 (Adapted Stein & Brown method) Melting Pt (deg C): 181.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-007 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): 0.4917 log Kow used: 5.80 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.150E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (exp database) Log Kaw used: -8.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2973 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2467 (months ) Biowin4 (Primary Survey Model) : 3.4447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2061 Biowin6 (MITI Non-Linear Model): 0.0497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3302 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): 2.36E-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 14.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 52.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.7342 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.432E+006 Log Koc: 6.386 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 = 3.766 (BCF = 5834) log Kow used: 5.80 (expkow database) Volatilization from Water: Henry LC: 7.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.582E+007 hours (6.593E+005 days) Half-Life from Model Lake : 1.726E+008 hours (7.193E+006 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.00135 1.7 1000 Water 3 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 43.8 1.3e+004 0 Persistence Time: 4.76e+003 hr
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