Try beta.chemspider
1-{Methyl[4-(methylsulfanyl)benzyl]amino}-3-(1,2,3,4-tetrahydro-1-naphthalenyloxy)-2-propanol
CN(Cc1ccc(cc1)SC)CC(COC2CCCc3c2cccc3)O
InChI=1S/C22H29NO2S/c1-23(14-17-10-12-20(26-2)13-11-17)15-19(24)16-25-22-9-5-7-18-6-3-4-8-21(18)22/h3-4,6,8,10-13,19,22,24H,5,7,9,14-16H2,1-2H3
VEAFCFXDONUIOT-UHFFFAOYSA-N
CSID:11041100, http://www.chemspider.com/Chemical-Structure.11041100.html (accessed 05:49, Jun 1, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.01 (Adapted Stein & Brown method) Melting Pt (deg C): 191.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-011 (Modified Grain method) Subcooled liquid VP: 8.12E-010 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): 15.4 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.666E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -12.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2314 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1998 (months ) Biowin4 (Primary Survey Model) : 3.0749 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2824 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7358 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): 1.08E-007 Pa (8.12E-010 mm Hg) Log Koa (Koawin est ): 16.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.7 Octanol/air (Koa) model: 1.61E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.7925 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.886 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.565E+004 Log Koc: 4.195 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 = 1.789 (BCF = 61.56) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 4.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.513E+011 hours (1.047E+010 days) Half-Life from Model Lake : 2.742E+012 hours (1.142E+011 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 2.89e-005 1.77 1000 Water 8.39 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.94e+003 hr
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