Try beta.chemspider
1-[(2-Methyl-2-propanyl)oxy]-3-[(2-thienylmethyl)amino]-2-propanol
CC(C)(C)OCC(CNCc1cccs1)O
InChI=1S/C12H21NO2S/c1-12(2,3)15-9-10(14)7-13-8-11-5-4-6-16-11/h4-6,10,13-14H,7-9H2,1-3H3
FLOCHDHJXGINOB-UHFFFAOYSA-N
CSID:3141154, http://www.chemspider.com/Chemical-Structure.3141154.html (accessed 14:04, Jul 7, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.76 (Adapted Stein & Brown method) Melting Pt (deg C): 108.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-006 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 1.684e+004 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3557e+005 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 : 1.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.909E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -10.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4130 Biowin2 (Non-Linear Model) : 0.0332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6250 (weeks-months) Biowin4 (Primary Survey Model) : 3.5062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2700 Biowin6 (MITI Non-Linear Model): 0.0805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0916 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): 0.00136 Pa (1.02E-005 mm Hg) Log Koa (Koawin est ): 11.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00221 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0738 Mackay model : 0.15 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.8992 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.028 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.69 Log Koc: 1.565 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 = -0.275 (BCF = 0.5308) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 1.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.08E+008 hours (2.95E+007 days) Half-Life from Model Lake : 7.724E+009 hours (3.218E+008 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.66e-005 2.06 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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