- 1 of 1 defined stereocentres
(3S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)-1-propanamine
CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
ZEUITGRIYCTCEM-KRWDZBQOSA-N
CSID:54822, http://www.chemspider.com/Chemical-Structure.54822.html (accessed 09:02, Nov 29, 2023)
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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.44 (Adapted Stein & Brown method) Melting Pt (deg C): 156.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-007 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 13.01 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.549E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -7.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8917 Biowin2 (Non-Linear Model) : 0.8951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5082 (weeks-months) Biowin4 (Primary Survey Model) : 3.5390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2275 Biowin6 (MITI Non-Linear Model): 0.0642 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2426 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): 0.000352 Pa (2.64E-006 mm Hg) Log Koa (Koawin est ): 12.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00852 Octanol/air (Koa) model: 0.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.235 Mackay model : 0.405 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.5273 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.563 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.786E+005 Log Koc: 5.252 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 = 2.905 (BCF = 803.1) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 5.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86E+006 hours (7.748E+004 days) Half-Life from Model Lake : 2.029E+007 hours (8.452E+005 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.00427 0.819 1000 Water 10.1 900 1000 Soil 78.5 1.8e+003 1000 Sediment 11.4 8.1e+003 0 Persistence Time: 1.89e+003 hr
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