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2-(1H-Benzimidazol-2-ylsulfanyl)-N,N-diethylethanaminium
CC[NH+](CC)CCSc1[nH]c2ccccc2n1
InChI=1S/C13H19N3S/c1-3-16(4-2)9-10-17-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)/p+1
WVJJDNQWZCDSAS-UHFFFAOYSA-O
CSID:3389038, http://www.chemspider.com/Chemical-Structure.3389038.html (accessed 12:08, Jun 10, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.81 (Adapted Stein & Brown method) Melting Pt (deg C): 172.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-008 (Modified Grain method) Subcooled liquid VP: 5.57E-007 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): 596.1 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 305.86 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 : 1.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.028E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -9.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4236 Biowin2 (Non-Linear Model) : 0.0598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3933 (weeks-months) Biowin4 (Primary Survey Model) : 3.1999 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1168 Biowin6 (MITI Non-Linear Model): 0.0364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6757 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): 7.43E-005 Pa (5.57E-007 mm Hg) Log Koa (Koawin est ): 12.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0404 Octanol/air (Koa) model: 0.556 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.593 Mackay model : 0.764 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.3518 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.387 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5189 Log Koc: 3.715 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 = 1.653 (BCF = 45.01) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.456E+007 hours (3.107E+006 days) Half-Life from Model Lake : 8.134E+008 hours (3.389E+007 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.000272 0.846 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.33 8.1e+003 0 Persistence Time: 1.78e+003 hr
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