Try beta.chemspider
1-(Isopropylamino)-3-{[4-(methylsulfanyl)-1-naphthyl]oxy}-2-propanol
CC(C)NCC(COc1ccc(c2c1cccc2)SC)O
InChI=1S/C17H23NO2S/c1-12(2)18-10-13(19)11-20-16-8-9-17(21-3)15-7-5-4-6-14(15)16/h4-9,12-13,18-19H,10-11H2,1-3H3
BWLHQACTUPVMMP-UHFFFAOYSA-N
CSID:168765, http://www.chemspider.com/Chemical-Structure.168765.html (accessed 23:19, Jun 15, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.33 (Adapted Stein & Brown method) Melting Pt (deg C): 161.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-010 (Modified Grain method) Subcooled liquid VP: 2.2E-008 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): 215.8 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 227.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.613E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -12.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0466 Biowin2 (Non-Linear Model) : 0.9588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6505 (weeks-months) Biowin4 (Primary Survey Model) : 3.6569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2411 Biowin6 (MITI Non-Linear Model): 0.0567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2331 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): 2.93E-006 Pa (2.2E-008 mm Hg) Log Koa (Koawin est ): 15.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02 Octanol/air (Koa) model: 408 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.2946 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3891 Log Koc: 3.590 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 = 1.113 (BCF = 12.96) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.392E+010 hours (1.83E+009 days) Half-Life from Model Lake : 4.791E+011 hours (1.996E+010 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 8.29e-006 1.06 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.438 8.1e+003 0 Persistence Time: 1.81e+003 hr
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