- 1 of 1 defined stereocentres
(3S)-N-Methyl-3-[2-(methylsulfanyl)phenoxy]-3-phenyl-1-propanamine
CNCC[C@@H](c1ccccc1)Oc2ccccc2SC
InChI=1S/C17H21NOS/c1-18-13-12-15(14-8-4-3-5-9-14)19-16-10-6-7-11-17(16)20-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1
NDVZIUGCCMZHLG-HNNXBMFYSA-N
CSID:8215270, http://www.chemspider.com/Chemical-Structure.8215270.html (accessed 08:44, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.68 (Adapted Stein & Brown method) Melting Pt (deg C): 131.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-006 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 32.34 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.567E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -7.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0245 Biowin2 (Non-Linear Model) : 0.9834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5523 (weeks-months) Biowin4 (Primary Survey Model) : 3.5583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2494 Biowin6 (MITI Non-Linear Model): 0.0764 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4766 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): 0.00208 Pa (1.56E-005 mm Hg) Log Koa (Koawin est ): 12.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00144 Octanol/air (Koa) model: 0.392 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0495 Mackay model : 0.103 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.8113 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.283E+004 Log Koc: 4.968 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 = 2.600 (BCF = 398.4) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 2.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.32E+006 hours (1.383E+005 days) Half-Life from Model Lake : 3.622E+007 hours (1.509E+006 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.00218 2.34 1000 Water 10.6 900 1000 Soil 84.5 1.8e+003 1000 Sediment 4.92 8.1e+003 0 Persistence Time: 1.91e+003 hr
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