Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-N-Methyl-3-(2-methylphenoxy)-3-phenyl-1-propanamine
CC1=CC=CC=C1O[C@@H](CCNC)C2=CC=CC=C2
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1
VHGCDTVCOLNTBX-KRWDZBQOSA-N
CSID:4805130, http://www.chemspider.com/Chemical-Structure.4805130.html (accessed 15:23, May 21, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.42 (Adapted Stein & Brown method) Melting Pt (deg C): 113.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-005 (Modified Grain method) Subcooled liquid VP: 9.82E-005 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): 54.64 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.056E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -6.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0945 Biowin2 (Non-Linear Model) : 0.9940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5483 (weeks-months) Biowin4 (Primary Survey Model) : 3.5361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3859 Biowin6 (MITI Non-Linear Model): 0.2177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1844 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): 0.0131 Pa (9.82E-005 mm Hg) Log Koa (Koawin est ): 10.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000229 Octanol/air (Koa) model: 0.00902 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00821 Mackay model : 0.018 Octanol/air (Koa) model: 0.419 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.0405 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.052 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.804E+004 Log Koc: 4.682 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 = 2.559 (BCF = 362.3) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.28E+004 hours (3450 days) Half-Life from Model Lake : 9.034E+005 hours (3.764E+004 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.0416 2.1 1000 Water 13.4 900 1000 Soil 81.2 1.8e+003 1000 Sediment 5.4 8.1e+003 0 Persistence Time: 1.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight