2-[4-(Ethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CCSc1cc(c(cc1OC)CCN)OC
InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3
HCWQGDLBIKOJPM-UHFFFAOYSA-N
CSID:16787961, http://www.chemspider.com/Chemical-Structure.16787961.html (accessed 17:43, Nov 30, 2023)
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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.17 (Adapted Stein & Brown method) Melting Pt (deg C): 109.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-005 (Modified Grain method) Subcooled liquid VP: 0.000181 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): 1646 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 145.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-010 atm-m3/mole Group Method: 6.00E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.113E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -8.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1050 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4992 (weeks-months) Biowin4 (Primary Survey Model) : 3.6285 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4787 Biowin6 (MITI Non-Linear Model): 0.2596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8700 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): 0.0241 Pa (0.000181 mm Hg) Log Koa (Koawin est ): 10.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000124 Octanol/air (Koa) model: 0.0212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00447 Mackay model : 0.00985 Octanol/air (Koa) model: 0.629 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.0478 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2187 Log Koc: 3.340 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 = 1.295 (BCF = 19.74) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 6E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.516E+005 hours (6317 days) Half-Life from Model Lake : 1.654E+006 hours (6.891E+004 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.0282 1.37 1000 Water 18.2 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.176 8.1e+003 0 Persistence Time: 1.28e+003 hr
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