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2-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]ethanamine
Cn1ccnc1SCCN
InChI=1S/C6H11N3S/c1-9-4-3-8-6(9)10-5-2-7/h3-4H,2,5,7H2,1H3
VEUQTALDNNAJHS-UHFFFAOYSA-N
CSID:4143852, http://www.chemspider.com/Chemical-Structure.4143852.html (accessed 14:52, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.40 (Adapted Stein & Brown method) Melting Pt (deg C): 94.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000139 (Modified Grain method) Subcooled liquid VP: 0.000656 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): 1.584e+005 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.713e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.815E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -7.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8265 Biowin2 (Non-Linear Model) : 0.8683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8761 (weeks ) Biowin4 (Primary Survey Model) : 3.6642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3933 Biowin6 (MITI Non-Linear Model): 0.2352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7949 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): 0.0875 Pa (0.000656 mm Hg) Log Koa (Koawin est ): 8.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43E-005 Octanol/air (Koa) model: 0.000111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00124 Mackay model : 0.00274 Octanol/air (Koa) model: 0.0088 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.7808 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 128.6 Log Koc: 2.109 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 = 0.500 (BCF = 3.162) log Kow used: 0.77 (estimated) Volatilization from Water: Henry LC: 3.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.301E+006 hours (9.589E+004 days) Half-Life from Model Lake : 2.511E+007 hours (1.046E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00693 1.07 1000 Water 36.6 360 1000 Soil 63.3 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 579 hr
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