N-Methyl-2-[(4-methylphenyl)sulfanyl]ethanamine
CC1=CC=C(C=C1)SCCNC
InChI=1S/C10H15NS/c1-9-3-5-10(6-4-9)12-8-7-11-2/h3-6,11H,7-8H2,1-2H3
OKXZTCFMGIUXTB-UHFFFAOYSA-N
CSID:8188132, http://www.chemspider.com/Chemical-Structure.8188132.html (accessed 19:36, Apr 18, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.88 (Adapted Stein & Brown method) Melting Pt (deg C): 51.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00375 (Modified Grain method) Subcooled liquid VP: 0.0066 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): 3155 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1200.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-008 atm-m3/mole Group Method: 1.47E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.835E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -5.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8697 Biowin2 (Non-Linear Model) : 0.8930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7481 (weeks-months) Biowin4 (Primary Survey Model) : 3.5609 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3796 Biowin6 (MITI Non-Linear Model): 0.2097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2323 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): 0.88 Pa (0.0066 mm Hg) Log Koa (Koawin est ): 8.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E-006 Octanol/air (Koa) model: 4.92E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000123 Mackay model : 0.000273 Octanol/air (Koa) model: 0.00392 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.4555 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2970 Log Koc: 3.473 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 = 1.323 (BCF = 21.03) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 1.47E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.363E+004 hours (2235 days) Half-Life from Model Lake : 5.852E+005 hours (2.438E+004 days) Removal In Wastewater Treatment: Total removal: 3.53 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.0603 2.58 1000 Water 18.3 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.192 8.1e+003 0 Persistence Time: 1.24e+003 hr
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