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N,N-Dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)-1-propanamine
O(c1cccc2c1cccc2)C(c3sccc3)CCN(C)C
InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3
JFTURWWGPMTABQ-UHFFFAOYSA-N
CSID:9747962, http://www.chemspider.com/Chemical-Structure.9747962.html (accessed 00:50, Jul 6, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.62 (Adapted Stein & Brown method) Melting Pt (deg C): 161.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-008 (Modified Grain method) Subcooled liquid VP: 2.46E-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): 7.107 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73628 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 : 1.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.634E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -7.313 (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) : 0.5259 Biowin2 (Non-Linear Model) : 0.1997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1980 (months ) Biowin4 (Primary Survey Model) : 3.1875 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0681 Biowin6 (MITI Non-Linear Model): 0.0261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0891 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): 0.000328 Pa (2.46E-006 mm Hg) Log Koa (Koawin est ): 12.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00915 Octanol/air (Koa) model: 0.392 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.423 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.7921 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.233 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.074E+005 Log Koc: 5.317 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 = 3.067 (BCF = 1168) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 1.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.683E+005 hours (3.618E+004 days) Half-Life from Model Lake : 9.472E+006 hours (3.947E+005 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.00493 0.808 1000 Water 7.41 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 17.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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