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2-{[5-Amino-2-(octyloxy)benzyl]sulfanyl}ethanol
CCCCCCCCOc1ccc(cc1CSCCO)N
InChI=1S/C17H29NO2S/c1-2-3-4-5-6-7-11-20-17-9-8-16(18)13-15(17)14-21-12-10-19/h8-9,13,19H,2-7,10-12,14,18H2,1H3
ORCHBLUZBVZPOF-UHFFFAOYSA-N
CSID:174324, http://www.chemspider.com/Chemical-Structure.174324.html (accessed 09:21, Jun 14, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.47 (Adapted Stein & Brown method) Melting Pt (deg C): 169.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-010 (Modified Grain method) Subcooled liquid VP: 8.31E-009 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): 2.445 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.526E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -10.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7646 Biowin2 (Non-Linear Model) : 0.8686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7761 (weeks ) Biowin4 (Primary Survey Model) : 3.7656 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3983 Biowin6 (MITI Non-Linear Model): 0.2235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4120 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): 1.11E-006 Pa (8.31E-009 mm Hg) Log Koa (Koawin est ): 14.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71 Octanol/air (Koa) model: 228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.1038 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1403 Log Koc: 3.147 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 = 0.926 (BCF = 8.437) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 4.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.208E+009 hours (9.2E+007 days) Half-Life from Model Lake : 2.409E+010 hours (1.004E+009 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.000985 1.07 1000 Water 15.4 360 1000 Soil 81.2 720 1000 Sediment 3.38 3.24e+003 0 Persistence Time: 803 hr
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